4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

C18H18ClN7O9S3 — CID 89159828

About 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 89159828) has the molecular formula C18H18ClN7O9S3 and a molecular weight of 608.04 g/mol. Its IUPAC name is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 89159828
• Molecular Formula: C18H18ClN7O9S3
• Molecular Weight: 608.04 g/mol
• Exact Mass: 607.00
• IUPAC Name: 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(Nc2nc(N)nc(Cl)n2)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C18H18ClN7O9S3/c1-10-8-13(21-18-23-16(19)22-17(20)24-18)14(9-15(10)37(29,30)31)26-25-11-2-4-12(5-3-11)36(27,28)7-6-35-38(32,33)34/h2-5,8-9H,6-7H2,1H3,(H,29,30,31)(H,32,33,34)(H3,20,21,22,23,24)/b26-25+
• InChIKey: SWRIJPKGHYANKA-OCEACIFDSA-N
• XLogP: 2.41
• TPSA: 253.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.04
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (CID 89159828) is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is Cc1cc(Nc2nc(N)nc(Cl)n2)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is SWRIJPKGHYANKA-OCEACIFDSA-N. The full InChI is InChI=1S/C18H18ClN7O9S3/c1-10-8-13(21-18-23-16(19)22-17(20)24-18)14(9-15(10)37(29,30)31)26-25-11-2-4-12(5-3-11)36(27,28)7-6-35-38(32,33)34/h2-5,8-9H,6-7H2,1H3,(H,29,30,31)(H,32,33,34)(H3,20,21,22,23,24)/b26-25+.

What are the key properties of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 608.04 g/mol, XLogP of 2.41, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89159828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).