2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane

C27H41Cl2N8O3+ — CID 145260417

About 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane

2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane (PubChem CID 145260417) has the molecular formula C27H41Cl2N8O3+ and a molecular weight of 596.58 g/mol. Its IUPAC name is 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane.

Molecular Properties

• Compound Name: 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane
• PubChem CID: 145260417
• Molecular Formula: C27H41Cl2N8O3+
• Molecular Weight: 596.58 g/mol
• Exact Mass: 595.27
• IUPAC Name: 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane
• SMILES: CC.CCl.CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)NCCN3CCOCC3)cc21
• InChI: InChI=1S/C24H31ClN8O3.C2H6.CH3Cl/c1-3-32-17-6-5-16(23(34)27-7-8-31-9-11-36-12-10-31)13-18(17)33(4-2)20(32)15-29-24(35)21-22(26)28-14-19(25)30-21;2*1-2/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H3-,26,27,28,29,34,35);1-2H3;1H3/p+1
• InChIKey: MMCJMZPTPBHCLW-UHFFFAOYSA-O
• XLogP: 2.87
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane?

The IUPAC name of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane (CID 145260417) is 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane.

What is the SMILES notation for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane?

The canonical SMILES for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane is CC.CCl.CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)NCCN3CCOCC3)cc21.

What is the InChIKey of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane?

The InChIKey is MMCJMZPTPBHCLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31ClN8O3.C2H6.CH3Cl/c1-3-32-17-6-5-16(23(34)27-7-8-31-9-11-36-12-10-31)13-18(17)33(4-2)20(32)15-29-24(35)21-22(26)28-14-19(25)30-21;2*1-2/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H3-,26,27,28,29,34,35);1-2H3;1H3/p+1.

What are the key properties of 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane?

2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane has a molecular weight of 596.58 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N-(2-morpholin-4-ylethyl)benzimidazol-1-ium-5-carboxamide;chloromethane;ethane is sourced from PubChem (CID 145260417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).