N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate

C18H29N7O5S — CID 158764209

About N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate

N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate (PubChem CID 158764209) has the molecular formula C18H29N7O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate.

Molecular Properties

• Compound Name: N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate
• PubChem CID: 158764209
• Molecular Formula: C18H29N7O5S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.20
• IUPAC Name: N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate
• SMILES: CNCCN(C)c1ccc(NC(C)=O)cc1/N=N/c1n(C)cc[n+]1C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C17H25N7O.CH4O4S/c1-13(25)19-14-6-7-16(22(3)9-8-18-2)15(12-14)20-21-17-23(4)10-11-24(17)5;1-5-6(2,3)4/h6-7,10-12,18H,8-9H2,1-5H3;1H3,(H,2,3,4)
• InChIKey: IPAZRHJIJDZDED-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate?

The IUPAC name of N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate (CID 158764209) is N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate.

What is the SMILES notation for N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate?

The canonical SMILES for N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate is CNCCN(C)c1ccc(NC(C)=O)cc1/N=N/c1n(C)cc[n+]1C.COS(=O)(=O)[O-].

What is the InChIKey of N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate?

The InChIKey is IPAZRHJIJDZDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.CH4O4S/c1-13(25)19-14-6-7-16(22(3)9-8-18-2)15(12-14)20-21-17-23(4)10-11-24(17)5;1-5-6(2,3)4/h6-7,10-12,18H,8-9H2,1-5H3;1H3,(H,2,3,4).

What are the key properties of N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate?

N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate has a molecular weight of 455.54 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;methyl sulfate is sourced from PubChem (CID 158764209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).