N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide

C37H36N6OS — CID 18674291

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide (PubChem CID 18674291) has the molecular formula C37H36N6OS and a molecular weight of 612.80 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 18674291
• Molecular Formula: C37H36N6OS
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.27
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccc5ccccc5c4)ccc3n2CC2=CC=CCC2=S)cc1
• InChI: InChI=1S/C37H36N6OS/c38-19-20-42(23-26-11-13-27-5-1-2-6-29(27)21-26)37(44)30-16-17-33-32(22-30)41-35(43(33)24-31-7-3-4-8-34(31)45)18-12-25-9-14-28(15-10-25)36(39)40/h1-7,9-11,13-17,21-22H,8,12,18-20,23-24,38H2,(H3,39,40)
• InChIKey: NVADZFIGLPJAEC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide (CID 18674291) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccc5ccccc5c4)ccc3n2CC2=CC=CCC2=S)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide?

The InChIKey is NVADZFIGLPJAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6OS/c38-19-20-42(23-26-11-13-27-5-1-2-6-29(27)21-26)37(44)30-16-17-33-32(22-30)41-35(43(33)24-31-7-3-4-8-34(31)45)18-12-25-9-14-28(15-10-25)36(39)40/h1-7,9-11,13-17,21-22H,8,12,18-20,23-24,38H2,(H3,39,40).

What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide?

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide has a molecular weight of 612.80 g/mol, XLogP of 6.12, 11 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]-N-(naphthalen-2-ylmethyl)-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 18674291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).