3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride

C25H48ClN7O6S2 — CID 162307904

About 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride

3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride (PubChem CID 162307904) has the molecular formula C25H48ClN7O6S2 and a molecular weight of 642.29 g/mol. Its IUPAC name is 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride.

Molecular Properties

• Compound Name: 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride
• PubChem CID: 162307904
• Molecular Formula: C25H48ClN7O6S2
• Molecular Weight: 642.29 g/mol
• Exact Mass: 641.28
• IUPAC Name: 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride
• SMILES: CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc1.[Cl-]
• InChI: InChI=1S/C23H42N7.2CH4O3S.ClH/c1-26-17-18-27(2)23(26)25-24-21-11-13-22(14-12-21)28(15-9-19-29(3,4)5)16-10-20-30(6,7)8;2*1-5(2,3)4;/h11-14,17-18H,9-10,15-16,19-20H2,1-8H3;2*1H3,(H,2,3,4);1H/q+3;;;/p-3
• InChIKey: CURWQZQDNLFUQR-UHFFFAOYSA-K
• XLogP: -1.41
• TPSA: 151.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.29
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride?

The IUPAC name of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride (CID 162307904) is 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride.

What is the SMILES notation for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride?

The canonical SMILES for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride is CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc1.[Cl-].

What is the InChIKey of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride?

The InChIKey is CURWQZQDNLFUQR-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H42N7.2CH4O3S.ClH/c1-26-17-18-27(2)23(26)25-24-21-11-13-22(14-12-21)28(15-9-19-29(3,4)5)16-10-20-30(6,7)8;2*1-5(2,3)4;/h11-14,17-18H,9-10,15-16,19-20H2,1-8H3;2*1H3,(H,2,3,4);1H/q+3;;;/p-3.

What are the key properties of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride?

3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride has a molecular weight of 642.29 g/mol, XLogP of -1.41, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride is sourced from PubChem (CID 162307904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).