2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride

C36H47Cl2N9O5 — CID 18355091

IUPAC2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(N=C(N)N)nc12.Cl.Cl
InChIInChI=1S/C36H45N9O5.2ClH/c1-23-12-15-28(30(21-23)50-20-7-5-6-11-31(46)45-18-16-43(2)17-19-45)44(3)34(48)24-13-14-26(29(22-24)49-4)39-33(47)25-9-8-10-27-32(25)41-36(40-27)42-35(37)38;;/h8-10,12-15,21-22H,5-7,11,16-20H2,1-4H3,(H,39,47)(H5,37,38,40,41,42);2*1H
InChIKeyHKQTXMZBNZLPET-UHFFFAOYSA-N
MW756.74 g/mol
LogP4.87
Rot. Bonds13

About 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride

2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride (PubChem CID 18355091) has the molecular formula C36H47Cl2N9O5 and a molecular weight of 756.74 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
PubChem CID18355091
Molecular FormulaC36H47Cl2N9O5
Molecular Weight756.74 g/mol
Exact Mass755.31
IUPAC Name2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(N=C(N)N)nc12.Cl.Cl
InChIInChI=1S/C36H45N9O5.2ClH/c1-23-12-15-28(30(21-23)50-20-7-5-6-11-31(46)45-18-16-43(2)17-19-45)44(3)34(48)24-13-14-26(29(22-24)49-4)39-33(47)25-9-8-10-27-32(25)41-36(40-27)42-35(37)38;;/h8-10,12-15,21-22H,5-7,11,16-20H2,1-4H3,(H,39,47)(H5,37,38,40,41,42);2*1H
InChIKeyHKQTXMZBNZLPET-UHFFFAOYSA-N
XLogP4.87
TPSA184.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.74
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride (CID 18355091) is 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(N=C(N)N)nc12.Cl.Cl.
What is the InChIKey of 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride?
The InChIKey is HKQTXMZBNZLPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O5.2ClH/c1-23-12-15-28(30(21-23)50-20-7-5-6-11-31(46)45-18-16-43(2)17-19-45)44(3)34(48)24-13-14-26(29(22-24)49-4)39-33(47)25-9-8-10-27-32(25)41-36(40-27)42-35(37)38;;/h8-10,12-15,21-22H,5-7,11,16-20H2,1-4H3,(H,39,47)(H5,37,38,40,41,42);2*1H.
What are the key properties of 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride?
2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride has a molecular weight of 756.74 g/mol, XLogP of 4.87, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 18355091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).