bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate

C28H36N8O4S3+2 — CID 90355609

About bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate

bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate (PubChem CID 90355609) has the molecular formula C28H36N8O4S3+2 and a molecular weight of 644.85 g/mol. Its IUPAC name is bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate.

Molecular Properties

• Compound Name: bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
• PubChem CID: 90355609
• Molecular Formula: C28H36N8O4S3+2
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.20
• IUPAC Name: bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
• SMILES: Cc1cc(N(C)CCOS(=O)(=O)OCCN(C)c2ccc(/N=N/c3scc[n+]3C)c(C)c2)ccc1/N=N/c1scc[n+]1C
• InChI: InChI=1S/C28H36N8O4S3/c1-21-19-23(7-9-25(21)29-31-27-35(5)13-17-41-27)33(3)11-15-39-43(37,38)40-16-12-34(4)24-8-10-26(22(2)20-24)30-32-28-36(6)14-18-42-28/h7-10,13-14,17-20H,11-12,15-16H2,1-6H3/q+2
• InChIKey: LUSMBWOZFJCKPI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 116.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate?

The IUPAC name of bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate (CID 90355609) is bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate.

What is the SMILES notation for bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate?

The canonical SMILES for bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate is Cc1cc(N(C)CCOS(=O)(=O)OCCN(C)c2ccc(/N=N/c3scc[n+]3C)c(C)c2)ccc1/N=N/c1scc[n+]1C.

What is the InChIKey of bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate?

The InChIKey is LUSMBWOZFJCKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4S3/c1-21-19-23(7-9-25(21)29-31-27-35(5)13-17-41-27)33(3)11-15-39-43(37,38)40-16-12-34(4)24-8-10-26(22(2)20-24)30-32-28-36(6)14-18-42-28/h7-10,13-14,17-20H,11-12,15-16H2,1-6H3/q+2.

What are the key properties of bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate?

bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate has a molecular weight of 644.85 g/mol, XLogP of 5.76, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[N,3-dimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate is sourced from PubChem (CID 90355609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).