3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

C26H38ClN10O3+ — CID 122420173

About 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 122420173) has the molecular formula C26H38ClN10O3+ and a molecular weight of 574.11 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 122420173
• Molecular Formula: C26H38ClN10O3+
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.28
• IUPAC Name: 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(OCCNC(=O)CN3CCN(C)CC3)cc21
• InChI: InChI=1S/C26H37ClN10O3/c1-4-36-18-7-6-17(40-13-8-30-20(38)16-35-11-9-34(3)10-12-35)14-19(18)37(5-2)21(36)15-31-26(39)22-24(28)33-25(29)23(27)32-22/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H5-,28,29,30,31,33,38,39)/p+1
• InChIKey: VXHAYGGOHJBSSR-UHFFFAOYSA-O
• XLogP: 0.25
• TPSA: 160.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.11
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (CID 122420173) is 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(OCCNC(=O)CN3CCN(C)CC3)cc21.

What is the InChIKey of 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The InChIKey is VXHAYGGOHJBSSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H37ClN10O3/c1-4-36-18-7-6-17(40-13-8-30-20(38)16-35-11-9-34(3)10-12-35)14-19(18)37(5-2)21(36)15-31-26(39)22-24(28)33-25(29)23(27)32-22/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H5-,28,29,30,31,33,38,39)/p+1.

What are the key properties of 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 574.11 g/mol, XLogP of 0.25, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[[1,3-diethyl-5-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122420173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).