1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid

C25H24ClN8O4S+ — CID 21361221

About 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid

1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid (PubChem CID 21361221) has the molecular formula C25H24ClN8O4S+ and a molecular weight of 568.04 g/mol. Its IUPAC name is 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
• PubChem CID: 21361221
• Molecular Formula: C25H24ClN8O4S+
• Molecular Weight: 568.04 g/mol
• Exact Mass: 567.13
• IUPAC Name: 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
• SMILES: CCCS(=O)(=O)c1ccc(/N=N/c2cc(C)c(N)cc2Nc2nc(Cl)nc(-[n+]3cccc(C(=O)O)c3)n2)cc1
• InChI: InChI=1S/C25H23ClN8O4S/c1-3-11-39(37,38)18-8-6-17(7-9-18)32-33-21-12-15(2)19(27)13-20(21)28-24-29-23(26)30-25(31-24)34-10-4-5-16(14-34)22(35)36/h4-10,12-14H,3,11H2,1-2H3,(H3-,27,28,29,30,31,32,35,36)/p+1
• InChIKey: GDLJLPDOWJXKCU-UHFFFAOYSA-O
• XLogP: 4.73
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.04
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The IUPAC name of 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid (CID 21361221) is 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid.

What is the SMILES notation for 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The canonical SMILES for 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid is CCCS(=O)(=O)c1ccc(/N=N/c2cc(C)c(N)cc2Nc2nc(Cl)nc(-[n+]3cccc(C(=O)O)c3)n2)cc1.

What is the InChIKey of 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The InChIKey is GDLJLPDOWJXKCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN8O4S/c1-3-11-39(37,38)18-8-6-17(7-9-18)32-33-21-12-15(2)19(27)13-20(21)28-24-29-23(26)30-25(31-24)34-10-4-5-16(14-34)22(35)36/h4-10,12-14H,3,11H2,1-2H3,(H3-,27,28,29,30,31,32,35,36)/p+1.

What are the key properties of 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 568.04 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-amino-4-methyl-2-[(4-propylsulfonylphenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 21361221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).