2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid

C19H22ClN8O4+ — CID 53257245

About 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid

2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid (PubChem CID 53257245) has the molecular formula C19H22ClN8O4+ and a molecular weight of 461.89 g/mol. Its IUPAC name is 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid
• PubChem CID: 53257245
• Molecular Formula: C19H22ClN8O4+
• Molecular Weight: 461.89 g/mol
• Exact Mass: 461.14
• IUPAC Name: 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)O)cc21
• InChI: InChI=1S/C19H21ClN8O4/c1-3-28-11-6-9(18(31)24-8-13(29)30)4-5-10(11)27(2)12(28)7-23-19(32)14-16(21)26-17(22)15(20)25-14/h4-6H,3,7-8H2,1-2H3,(H6-,21,22,23,24,26,29,30,31,32)/p+1
• InChIKey: ILWFPCBMQQDTQB-UHFFFAOYSA-O
• XLogP: -0.16
• TPSA: 182.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.89
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	5
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 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid (CID 53257245) is 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)O)cc21.

What is the InChIKey of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid?

The InChIKey is ILWFPCBMQQDTQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN8O4/c1-3-28-11-6-9(18(31)24-8-13(29)30)4-5-10(11)27(2)12(28)7-23-19(32)14-16(21)26-17(22)15(20)25-14/h4-6H,3,7-8H2,1-2H3,(H6-,21,22,23,24,26,29,30,31,32)/p+1.

What are the key properties of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid?

2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid has a molecular weight of 461.89 g/mol, XLogP of -0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 53257245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).