1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one

C30H37ClN7O+ — CID 158733394

About 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one

1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one (PubChem CID 158733394) has the molecular formula C30H37ClN7O+ and a molecular weight of 547.13 g/mol. Its IUPAC name is 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one
• PubChem CID: 158733394
• Molecular Formula: C30H37ClN7O+
• Molecular Weight: 547.13 g/mol
• Exact Mass: 546.27
• IUPAC Name: 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one
• SMILES: CCn1c(CCC(=O)c2nc(Cl)c(N)nc2N)[n+](CC2(CCc3ccccc3)CCNCC2)c2ccccc21
• InChI: InChI=1S/C30H36ClN7O/c1-2-37-22-10-6-7-11-23(22)38(25(37)13-12-24(39)26-28(32)36-29(33)27(31)35-26)20-30(16-18-34-19-17-30)15-14-21-8-4-3-5-9-21/h3-11,34H,2,12-20H2,1H3,(H3-,32,33,36,39)/p+1
• InChIKey: ILJJAFXWYWAJBF-UHFFFAOYSA-O
• XLogP: 4.37
• TPSA: 115.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.13
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one?

The IUPAC name of 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one (CID 158733394) is 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one.

What is the SMILES notation for 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one?

The canonical SMILES for 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one is CCn1c(CCC(=O)c2nc(Cl)c(N)nc2N)[n+](CC2(CCc3ccccc3)CCNCC2)c2ccccc21.

What is the InChIKey of 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one?

The InChIKey is ILJJAFXWYWAJBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36ClN7O/c1-2-37-22-10-6-7-11-23(22)38(25(37)13-12-24(39)26-28(32)36-29(33)27(31)35-26)20-30(16-18-34-19-17-30)15-14-21-8-4-3-5-9-21/h3-11,34H,2,12-20H2,1H3,(H3-,32,33,36,39)/p+1.

What are the key properties of 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one?

1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one has a molecular weight of 547.13 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-diamino-6-chloropyrazin-2-yl)-3-[1-ethyl-3-[[4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]propan-1-one is sourced from PubChem (CID 158733394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).