ContaminantDB: Dicarbine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:33:47 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018818

Identification

Common Name

Dicarbine

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dicarbine oxalate (1:1), (cis)-(+)-isomer	MeSH
Stobadine	MeSH
Carbidine	MeSH
2,3,4,4a,5,9b-hexahydro-2,8-Dimethyl-1H-pyrido(4,3-b)indole	MeSH
Dicarbine dihydrochloride, (cis)-(+)-isomer	MeSH
Stobadin	MeSH
Stobadin dihydrochloride	MeSH
Dicarbine dihydrochloride, (cis)-(-)-isomer	MeSH
Dicarbine fumarate (1:1)	MeSH
Dicarbine dihydrochloride	MeSH
Dicarbine, (cis)-(+)-isomer	MeSH
Dicarbine, (cis)-(-)-isomer	MeSH
Dicarbine dihydrochloride, (trans)-isomer	MeSH
Dicarbine, (cis)-(+-)-isomer	MeSH
Carbine	MeSH
Dicarbine hydrochloride	MeSH
Stobadin dipalmitate	MeSH
Dicarbine dihydrochloride, (+)-isomer	MeSH
(-)-Stobadine	MeSH
Stobadine dihydrochloride	MeSH
(-)-Stobadin	MeSH
(-)-Stobadine dihydrochloride	MeSH
Stobadine dipalmitate	MeSH
(-)-Stobadin dihydrochloride	MeSH

Chemical Formula

C₁₃H₁₈N₂

Average Molecular Mass

202.301 g/mol

Monoisotopic Mass

202.147 g/mol

CAS Registry Number

17411-19-7

IUPAC Name

2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole

Traditional Name

2,8-dimethyl-1H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole

SMILES

CN1CCC2NC3=C(C=C(C)C=C3)C2C1

InChI Identifier

InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3

InChI Key

CYJQCYXRNNCURD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolines

Direct Parent

Indolines

Alternative Parents

Substituents

Dihydroindole
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.48 g/L	ALOGPS
logP	2.58	ALOGPS
logP	1.63	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.2 m³·mol⁻¹	ChemAxon
Polarizability	24.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pca-0900000000-743527695c6d7b428cdb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-98f0d69af4dd06f228c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w29-0940000000-3333151c9af5cb15448b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-3900000000-1667e54e1de5b20a6222	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-f31e136b2293a6cb8544	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-1690000000-c1099c33e878d12290e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0543-0900000000-b2ad02232cae7134a075	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-f2f3486ea079831bd9c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-f2f3486ea079831bd9c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053v-4900000000-fc4d21ee4ad3f3a0808a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-0ead82c4e6fa27927b82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-0ead82c4e6fa27927b82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-53cfd9ff6f949dd7aed4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0258505

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

59113

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dicarbine (CHEM018818)

Structure for CHEM018818: Dicarbine