N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane

C29H43N7O — CID 142045245

About N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane

N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane (PubChem CID 142045245) has the molecular formula C29H43N7O and a molecular weight of 505.71 g/mol. Its IUPAC name is N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane.

Molecular Properties

• Compound Name: N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
• PubChem CID: 142045245
• Molecular Formula: C29H43N7O
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.35
• IUPAC Name: N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
• SMILES: CCCCCC.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(C)CC/C(N)=N/C)ccc3n2C)cc1
• InChI: InChI=1S/C23H29N7O.C6H14/c1-27-20(24)12-13-29(2)23(31)17-9-10-19-18(14-17)28-21(30(19)3)11-6-15-4-7-16(8-5-15)22(25)26;1-3-5-6-4-2/h4-5,7-10,14H,6,11-13H2,1-3H3,(H2,24,27)(H3,25,26);3-6H2,1-2H3
• InChIKey: BUTJZOPGOSFNSP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 126.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane?

The IUPAC name of N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane (CID 142045245) is N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane.

What is the SMILES notation for N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane?

The canonical SMILES for N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane is CCCCCC.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(C)CC/C(N)=N/C)ccc3n2C)cc1.

What is the InChIKey of N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane?

The InChIKey is BUTJZOPGOSFNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O.C6H14/c1-27-20(24)12-13-29(2)23(31)17-9-10-19-18(14-17)28-21(30(19)3)11-6-15-4-7-16(8-5-15)22(25)26;1-3-5-6-4-2/h4-5,7-10,14H,6,11-13H2,1-3H3,(H2,24,27)(H3,25,26);3-6H2,1-2H3.

What are the key properties of N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane?

N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane has a molecular weight of 505.71 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane is sourced from PubChem (CID 142045245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).