2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide

C33H50ClN10O4+ — CID 122420280

About 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide

2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide (PubChem CID 122420280) has the molecular formula C33H50ClN10O4+ and a molecular weight of 686.28 g/mol. Its IUPAC name is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide
• PubChem CID: 122420280
• Molecular Formula: C33H50ClN10O4+
• Molecular Weight: 686.28 g/mol
• Exact Mass: 685.37
• IUPAC Name: 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide
• SMILES: CCCCCCN1CCC(NC(=O)COc2cc3c(cc2C(=O)NCC)n(CC)c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+]3CC)CC1
• InChI: InChI=1S/C33H49ClN10O4/c1-5-9-10-11-14-42-15-12-21(13-16-42)39-26(45)20-48-25-18-24-23(17-22(25)32(46)37-6-2)43(7-3)27(44(24)8-4)19-38-33(47)28-30(35)41-31(36)29(34)40-28/h17-18,21H,5-16,19-20H2,1-4H3,(H6-,35,36,37,38,39,41,45,46,47)/p+1
• InChIKey: OJMIPEOKFFLWCH-UHFFFAOYSA-O
• XLogP: 2.80
• TPSA: 186.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.28
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide?

The IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide (CID 122420280) is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide.

What is the SMILES notation for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide?

The canonical SMILES for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide is CCCCCCN1CCC(NC(=O)COc2cc3c(cc2C(=O)NCC)n(CC)c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+]3CC)CC1.

What is the InChIKey of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide?

The InChIKey is OJMIPEOKFFLWCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H49ClN10O4/c1-5-9-10-11-14-42-15-12-21(13-16-42)39-26(45)20-48-25-18-24-23(17-22(25)32(46)37-6-2)43(7-3)27(44(24)8-4)19-38-33(47)28-30(35)41-31(36)29(34)40-28/h17-18,21H,5-16,19-20H2,1-4H3,(H6-,35,36,37,38,39,41,45,46,47)/p+1.

What are the key properties of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide?

2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide has a molecular weight of 686.28 g/mol, XLogP of 2.80, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-N,1,3-triethyl-6-[2-[(1-hexylpiperidin-4-yl)amino]-2-oxoethoxy]benzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 122420280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).