N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide

C34H45N7O — CID 70031915

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 70031915) has the molecular formula C34H45N7O and a molecular weight of 567.78 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
• PubChem CID: 70031915
• Molecular Formula: C34H45N7O
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.37
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)c4ccccn4)ccc3n2CCCCCCCCCC)cc1
• InChI: InChI=1S/C34H45N7O/c1-2-3-4-5-6-7-8-11-23-40-30-19-18-28(34(42)41(24-21-35)31-12-9-10-22-38-31)25-29(30)39-32(40)20-15-26-13-16-27(17-14-26)33(36)37/h9-10,12-14,16-19,22,25H,2-8,11,15,20-21,23-24,35H2,1H3,(H3,36,37)
• InChIKey: NEZNPXLZFRFKPF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 126.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide (CID 70031915) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)c4ccccn4)ccc3n2CCCCCCCCCC)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide?

The InChIKey is NEZNPXLZFRFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O/c1-2-3-4-5-6-7-8-11-23-40-30-19-18-28(34(42)41(24-21-35)31-12-9-10-22-38-31)25-29(30)39-32(40)20-15-26-13-16-27(17-14-26)33(36)37/h9-10,12-14,16-19,22,25H,2-8,11,15,20-21,23-24,35H2,1H3,(H3,36,37).

What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide?

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 567.78 g/mol, XLogP of 6.25, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 70031915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).