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

C18H21BrClN7O4 — CID 159963271

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

2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide (PubChem CID 159963271) has the molecular formula C18H21BrClN7O4 and a molecular weight of 514.77 g/mol. Its IUPAC name is 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide.

Molecular Properties

• Compound Name: 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
• PubChem CID: 159963271
• Molecular Formula: C18H21BrClN7O4
• Molecular Weight: 514.77 g/mol
• Exact Mass: 513.05
• IUPAC Name: 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)O)c2ccc(OC)cc21.[Br-]
• InChI: InChI=1S/C18H20ClN7O4.BrH/c1-3-25-11-6-9(30-2)4-5-10(11)26(8-13(27)28)12(25)7-22-18(29)14-16(20)24-17(21)15(19)23-14;/h4-6H,3,7-8H2,1-2H3,(H5-,20,21,22,24,27,28,29);1H
• InChIKey: CMEUQENVNKPELW-UHFFFAOYSA-N
• XLogP: -2.42
• TPSA: 162.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.77
LogP ≤ 5	-2.42
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 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide?

The IUPAC name of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide (CID 159963271) is 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide.

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

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

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

The InChIKey is CMEUQENVNKPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O4.BrH/c1-3-25-11-6-9(30-2)4-5-10(11)26(8-13(27)28)12(25)7-22-18(29)14-16(20)24-17(21)15(19)23-14;/h4-6H,3,7-8H2,1-2H3,(H5-,20,21,22,24,27,28,29);1H.

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

2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide has a molecular weight of 514.77 g/mol, XLogP of -2.42, 7 rotatable bonds, 4 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-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide is sourced from PubChem (CID 159963271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).