N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride

C32H40Cl4N8S — CID 70557846

IUPACN'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.N/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/C6CCCCC6)cc5[nH]4)s3)[nH]c2c1
InChIInChI=1S/C32H36N8S.4ClH/c33-29(35-21-7-3-1-4-8-21)19-11-13-23-25(17-19)39-31(37-23)27-15-16-28(41-27)32-38-24-14-12-20(18-26(24)40-32)30(34)36-22-9-5-2-6-10-22;;;;/h11-18,21-22H,1-10H2,(H2,33,35)(H2,34,36)(H,37,39)(H,38,40);4*1H
InChIKeyXFJXTSBLHAEBJD-UHFFFAOYSA-N
MW710.61 g/mol
LogP8.60
Rot. Bonds6

About N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride

N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (PubChem CID 70557846) has the molecular formula C32H40Cl4N8S and a molecular weight of 710.61 g/mol. Its IUPAC name is N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.

Molecular Properties

Compound NameN'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
PubChem CID70557846
Molecular FormulaC32H40Cl4N8S
Molecular Weight710.61 g/mol
Exact Mass708.19
IUPAC NameN'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.N/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/C6CCCCC6)cc5[nH]4)s3)[nH]c2c1
InChIInChI=1S/C32H36N8S.4ClH/c33-29(35-21-7-3-1-4-8-21)19-11-13-23-25(17-19)39-31(37-23)27-15-16-28(41-27)32-38-24-14-12-20(18-26(24)40-32)30(34)36-22-9-5-2-6-10-22;;;;/h11-18,21-22H,1-10H2,(H2,33,35)(H2,34,36)(H,37,39)(H,38,40);4*1H
InChIKeyXFJXTSBLHAEBJD-UHFFFAOYSA-N
XLogP8.60
TPSA134.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide
CID 70557847
4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid
CID 4915243
N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 70596653
N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 70595089
N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide
CID 11181762
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CID 146521829
2-(5-carbamimidoylthiophen-2-yl)-3H-benzimidazole-5-carboximidamide
CID 137314301
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
4-amino-N'-cyclopentyl-3-hydroxybenzenecarboximidamide
CID 54246980
1-[2-[5-(2-fluorophenyl)thiophen-2-yl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 157232904
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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The IUPAC name of N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (CID 70557846) is N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.
What is the SMILES notation for N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The canonical SMILES for N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is Cl.Cl.Cl.Cl.N/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/C6CCCCC6)cc5[nH]4)s3)[nH]c2c1.
What is the InChIKey of N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The InChIKey is XFJXTSBLHAEBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8S.4ClH/c33-29(35-21-7-3-1-4-8-21)19-11-13-23-25(17-19)39-31(37-23)27-15-16-28(41-27)32-38-24-14-12-20(18-26(24)40-32)30(34)36-22-9-5-2-6-10-22;;;;/h11-18,21-22H,1-10H2,(H2,33,35)(H2,34,36)(H,37,39)(H,38,40);4*1H.
What are the key properties of N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride has a molecular weight of 710.61 g/mol, XLogP of 8.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is sourced from PubChem (CID 70557846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).