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

C28H36Cl4N8S — CID 70596653

IUPACN'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
SMILESCC(C)C/N=C(\N)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/CC(C)C)cc5[nH]4)s3)[nH]c2c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H32N8S.4ClH/c1-15(2)13-31-25(29)17-5-7-19-21(11-17)35-27(33-19)23-9-10-24(37-23)28-34-20-8-6-18(12-22(20)36-28)26(30)32-14-16(3)4;;;;/h5-12,15-16H,13-14H2,1-4H3,(H2,29,31)(H2,30,32)(H,33,35)(H,34,36);4*1H
InChIKeyXJDIVPJIWZONPO-UHFFFAOYSA-N
MW658.53 g/mol
LogP7.24
Rot. Bonds8

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

N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (PubChem CID 70596653) has the molecular formula C28H36Cl4N8S and a molecular weight of 658.53 g/mol. Its IUPAC name is N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.

Molecular Properties

Compound NameN'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
PubChem CID70596653
Molecular FormulaC28H36Cl4N8S
Molecular Weight658.53 g/mol
Exact Mass656.15
IUPAC NameN'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
SMILESCC(C)C/N=C(\N)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/CC(C)C)cc5[nH]4)s3)[nH]c2c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H32N8S.4ClH/c1-15(2)13-31-25(29)17-5-7-19-21(11-17)35-27(33-19)23-9-10-24(37-23)28-34-20-8-6-18(12-22(20)36-28)26(30)32-14-16(3)4;;;;/h5-12,15-16H,13-14H2,1-4H3,(H2,29,31)(H2,30,32)(H,33,35)(H,34,36);4*1H
InChIKeyXJDIVPJIWZONPO-UHFFFAOYSA-N
XLogP7.24
TPSA134.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.53
LogP ≤ 57.24
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'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 70595089
N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 70557846
N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide
CID 70557847
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
N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride
CID 135925102
2-(4-fluorophenyl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 4915580
N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 11399319
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 3007950
N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide
CID 4915581
1-[2-[5-(2-fluorophenyl)thiophen-2-yl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 157232904
N-hydroxy-2-[5-(methoxyamino)thiophen-2-yl]-3H-benzimidazole-5-carboxamide
CID 146582273

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The IUPAC name of N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (CID 70596653) is N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.
What is the SMILES notation for N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The canonical SMILES for N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is CC(C)C/N=C(\N)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/CC(C)C)cc5[nH]4)s3)[nH]c2c1.Cl.Cl.Cl.Cl.
What is the InChIKey of N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
The InChIKey is XJDIVPJIWZONPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8S.4ClH/c1-15(2)13-31-25(29)17-5-7-19-21(11-17)35-27(33-19)23-9-10-24(37-23)28-34-20-8-6-18(12-22(20)36-28)26(30)32-14-16(3)4;;;;/h5-12,15-16H,13-14H2,1-4H3,(H2,29,31)(H2,30,32)(H,33,35)(H,34,36);4*1H.
What are the key properties of N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?
N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride has a molecular weight of 658.53 g/mol, XLogP of 7.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is sourced from PubChem (CID 70596653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).