2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride

C28H28ClN5S — CID 68832275

About 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride

2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride (PubChem CID 68832275) has the molecular formula C28H28ClN5S and a molecular weight of 502.09 g/mol. Its IUPAC name is 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride.

Molecular Properties

• Compound Name: 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride
• PubChem CID: 68832275
• Molecular Formula: C28H28ClN5S
• Molecular Weight: 502.09 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride
• SMILES: CCN(CC)c1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)s1.[Cl-]
• InChI: InChI=1S/C28H28N5S.ClH/c1-4-32(5-2)25-20-31(3)28(34-25)30-29-26-23-18-12-13-19-24(23)33(22-16-10-7-11-17-22)27(26)21-14-8-6-9-15-21;/h6-20H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: TVKNEFGBCRPYHG-UHFFFAOYSA-M
• XLogP: 4.45
• TPSA: 36.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.09
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride?

The IUPAC name of 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride (CID 68832275) is 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride.

What is the SMILES notation for 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride?

The canonical SMILES for 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride is CCN(CC)c1c[n+](C)c(/N=N/c2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)s1.[Cl-].

What is the InChIKey of 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride?

The InChIKey is TVKNEFGBCRPYHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N5S.ClH/c1-4-32(5-2)25-20-31(3)28(34-25)30-29-26-23-18-12-13-19-24(23)33(22-16-10-7-11-17-22)27(26)21-14-8-6-9-15-21;/h6-20H,4-5H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride?

2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride has a molecular weight of 502.09 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride is sourced from PubChem (CID 68832275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).