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

C24H22N10O12S4 — CID 165363216

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

2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 165363216) has the molecular formula C24H22N10O12S4 and a molecular weight of 770.77 g/mol. Its IUPAC name is 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 165363216
• Molecular Formula: C24H22N10O12S4
• Molecular Weight: 770.77 g/mol
• Exact Mass: 770.03
• IUPAC Name: 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
• SMILES: N#CNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2cc(N)c(S(=O)(=O)O)cc2/N=N/c2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)n1
• InChI: InChI=1S/C24H22N10O12S4/c25-13-27-22-30-23(28-14-4-6-16(7-5-14)48(37,38)39)32-24(31-22)29-19-11-18(26)21(49(40,41)42)12-20(19)34-33-15-2-1-3-17(10-15)47(35,36)9-8-46-50(43,44)45/h1-7,10-12H,8-9,26H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,27,28,29,30,31,32)/b34-33+
• InChIKey: VCYGVDWVCMEEAH-JEIPZWNWSA-N
• XLogP: 2.34
• TPSA: 355.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.77
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (CID 165363216) is 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is N#CNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2cc(N)c(S(=O)(=O)O)cc2/N=N/c2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)n1.

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

The InChIKey is VCYGVDWVCMEEAH-JEIPZWNWSA-N. The full InChI is InChI=1S/C24H22N10O12S4/c25-13-27-22-30-23(28-14-4-6-16(7-5-14)48(37,38)39)32-24(31-22)29-19-11-18(26)21(49(40,41)42)12-20(19)34-33-15-2-1-3-17(10-15)47(35,36)9-8-46-50(43,44)45/h1-7,10-12H,8-9,26H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,27,28,29,30,31,32)/b34-33+.

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

2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 770.77 g/mol, XLogP of 2.34, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 165363216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).