Mrv1533004241523572D          

 34 36  0  0  0  0            999 V2000
    4.4531    1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.0673    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4061    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206    1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    1.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -2.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -2.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -1.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  2  17   1  34  -1
M  END
> <DATABASE_ID>
CHEM004062

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CCN(CC)C1=CC2=C(C=C1)C(C1=CC=CC=C1C(O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H

> <INCHI_KEY>
PYWVYCXTNDRMGF-UHFFFAOYSA-N

> <FORMULA>
C28H31ClN2O3

> <MOLECULAR_WEIGHT>
479.02

> <EXACT_MASS>
478.2023206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.36196498249761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.7813270892424937

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4974907448324144

> <JCHEM_PKA_STRONGEST_BASIC>
4.343600091040462

> <JCHEM_POLAR_SURFACE_AREA>
52.78

> <JCHEM_REFRACTIVITY>
157.9201

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodamine B(1+) chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Food Red 15

> <CAS>
81-88-9

> <SYNONYMS>
9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium chloride; Rhodamine B

$$$$