3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride

C25H34Cl3N9O3 — CID 162331324

About 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride

3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride (PubChem CID 162331324) has the molecular formula C25H34Cl3N9O3 and a molecular weight of 614.97 g/mol. Its IUPAC name is 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
• PubChem CID: 162331324
• Molecular Formula: C25H34Cl3N9O3
• Molecular Weight: 614.97 g/mol
• Exact Mass: 613.19
• IUPAC Name: 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
• SMILES: CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N3CCC(NC(=O)CN)CC3)cc21.Cl.[Cl-]
• InChI: InChI=1S/C25H32ClN9O3.2ClH/c1-3-34-17-6-5-15(25(38)33-9-7-16(8-10-33)31-20(36)12-27)11-18(17)35(4-2)21(34)14-30-24(37)22-23(28)29-13-19(26)32-22;;/h5-6,11,13,16H,3-4,7-10,12,14,27H2,1-2H3,(H3-,28,29,30,31,36,37);2*1H
• InChIKey: WCJNOEJTPOAMRS-UHFFFAOYSA-N
• XLogP: -1.97
• TPSA: 165.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?

The IUPAC name of 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride (CID 162331324) is 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride.

What is the SMILES notation for 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?

The canonical SMILES for 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride is CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N3CCC(NC(=O)CN)CC3)cc21.Cl.[Cl-].

What is the InChIKey of 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?

The InChIKey is WCJNOEJTPOAMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN9O3.2ClH/c1-3-34-17-6-5-15(25(38)33-9-7-16(8-10-33)31-20(36)12-27)11-18(17)35(4-2)21(34)14-30-24(37)22-23(28)29-13-19(26)32-22;;/h5-6,11,13,16H,3-4,7-10,12,14,27H2,1-2H3,(H3-,28,29,30,31,36,37);2*1H.

What are the key properties of 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?

3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride has a molecular weight of 614.97 g/mol, XLogP of -1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[5-[4-[(2-aminoacetyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride is sourced from PubChem (CID 162331324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).