Mrv1572004221605002D          

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M  END
> <DATABASE_ID>
CHEM018616

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H

> <INCHI_KEY>
BRJJFBHTDVWTCJ-UHFFFAOYSA-N

> <FORMULA>
C26H58Cl2N10

> <MOLECULAR_WEIGHT>
581.72

> <EXACT_MASS>
580.4222973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
63.374446888304284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[N'-(2-ethylhexyl)carbamimidamido]-N-(6-{N'-[N-(2-ethylhexyl)carbamimidoyl]carbamimidamido}hexyl)methanimidamide dihydrochloride

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
5.534498605333333

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
12.196526610917093

> <JCHEM_POLAR_SURFACE_AREA>
167.58

> <JCHEM_REFRACTIVITY>
193.28460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[N'-(2-ethylhexyl)carbamimidamido]-N-(6-{N'-[N-(2-ethylhexyl)carbamimidoyl]carbamimidamido}hexyl)methanimidamide dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alexidine dihydrochloride

> <CAS>
1715-30-6

> <SYNONYMS>
N,N″-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediamidine dihydrochloride

$$$$