chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

C26H40Cl2N9O3+ — CID 145120793

About chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 145120793) has the molecular formula C26H40Cl2N9O3+ and a molecular weight of 597.57 g/mol. Its IUPAC name is chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 145120793
• Molecular Formula: C26H40Cl2N9O3+
• Molecular Weight: 597.57 g/mol
• Exact Mass: 596.26
• IUPAC Name: chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
• SMILES: CCN(CC)CC(=O)NCCOc1ccc2c(c1)n(CC)c(CNC(=O)c1nc(Cl)c(N)nc1N)[n+]2CC.CCl
• InChI: InChI=1S/C25H36ClN9O3.CH3Cl/c1-5-33(6-2)15-19(36)29-11-12-38-16-9-10-17-18(13-16)35(8-4)20(34(17)7-3)14-30-25(37)21-23(27)32-24(28)22(26)31-21;1-2/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H5-,27,28,29,30,32,36,37);1H3/p+1
• InChIKey: NWAVKLYKRLVSLP-UHFFFAOYSA-O
• XLogP: 2.20
• TPSA: 157.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The IUPAC name of chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (CID 145120793) is chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

What is the SMILES notation for chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The canonical SMILES for chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is CCN(CC)CC(=O)NCCOc1ccc2c(c1)n(CC)c(CNC(=O)c1nc(Cl)c(N)nc1N)[n+]2CC.CCl.

What is the InChIKey of chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The InChIKey is NWAVKLYKRLVSLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H36ClN9O3.CH3Cl/c1-5-33(6-2)15-19(36)29-11-12-38-16-9-10-17-18(13-16)35(8-4)20(34(17)7-3)14-30-25(37)21-23(27)32-24(28)22(26)31-21;1-2/h9-10,13H,5-8,11-12,14-15H2,1-4H3,(H5-,27,28,29,30,32,36,37);1H3/p+1.

What are the key properties of chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 597.57 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 145120793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).