2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide

C27H38ClN10O4+ — CID 122420180

About 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide

2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide (PubChem CID 122420180) has the molecular formula C27H38ClN10O4+ and a molecular weight of 602.12 g/mol. Its IUPAC name is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide
• PubChem CID: 122420180
• Molecular Formula: C27H38ClN10O4+
• Molecular Weight: 602.12 g/mol
• Exact Mass: 601.28
• IUPAC Name: 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide
• SMILES: CCNC(=O)COc1cc2c(cc1C(=O)NC1CCNCC1)n(CC)c(CNC(=O)c1nc(Cl)c(N)nc1N)[n+]2CC
• InChI: InChI=1S/C27H37ClN10O4/c1-4-32-20(39)14-42-19-12-18-17(11-16(19)26(40)34-15-7-9-31-10-8-15)37(5-2)21(38(18)6-3)13-33-27(41)22-24(29)36-25(30)23(28)35-22/h11-12,15,31H,4-10,13-14H2,1-3H3,(H6-,29,30,32,33,34,36,39,40,41)/p+1
• InChIKey: VYGPKVKPGDEITH-UHFFFAOYSA-O
• XLogP: 0.50
• TPSA: 195.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.12
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide?

The IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide (CID 122420180) is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide.

What is the SMILES notation for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide?

The canonical SMILES for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide is CCNC(=O)COc1cc2c(cc1C(=O)NC1CCNCC1)n(CC)c(CNC(=O)c1nc(Cl)c(N)nc1N)[n+]2CC.

What is the InChIKey of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide?

The InChIKey is VYGPKVKPGDEITH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H37ClN10O4/c1-4-32-20(39)14-42-19-12-18-17(11-16(19)26(40)34-15-7-9-31-10-8-15)37(5-2)21(38(18)6-3)13-33-27(41)22-24(29)36-25(30)23(28)35-22/h11-12,15,31H,4-10,13-14H2,1-3H3,(H6-,29,30,32,33,34,36,39,40,41)/p+1.

What are the key properties of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide?

2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide has a molecular weight of 602.12 g/mol, XLogP of 0.50, 11 rotatable bonds, 6 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]-1,3-diethyl-6-[2-(ethylamino)-2-oxoethoxy]-N-piperidin-4-ylbenzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 122420180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).