2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid

C34H33N11O15S4 — CID 158837833

About 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid

2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid (PubChem CID 158837833) has the molecular formula C34H33N11O15S4 and a molecular weight of 963.97 g/mol. Its IUPAC name is 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid
• PubChem CID: 158837833
• Molecular Formula: C34H33N11O15S4
• Molecular Weight: 963.97 g/mol
• Exact Mass: 963.10
• IUPAC Name: 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid
• SMILES: N#CNc1nc(Nc2cc(S(=O)(=O)O)cc(/N=N/C(=NNc3cc(S(O)(O)O)ccc3C(=O)O)c3ccccc3)c2O)nc(N(CCS(=O)(=O)CCOS(=O)(=O)O)c2ccccc2)n1
• InChI: InChI=1S/C34H33N11O15S4/c35-20-36-32-38-33(40-34(39-32)45(22-9-5-2-6-10-22)13-15-61(49,50)16-14-60-64(57,58)59)37-27-18-24(63(54,55)56)19-28(29(27)46)42-44-30(21-7-3-1-4-8-21)43-41-26-17-23(62(51,52)53)11-12-25(26)31(47)48/h1-12,17-19,41,46,51-53H,13-16H2,(H,47,48)(H,54,55,56)(H,57,58,59)(H2,36,37,38,39,40)/b43-30?,44-42+
• InChIKey: AIIQAEYYZGBNSG-YRCADFAFSA-N
• XLogP: 4.67
• TPSA: 409.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.97
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid?

The IUPAC name of 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid (CID 158837833) is 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid.

What is the SMILES notation for 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid?

The canonical SMILES for 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid is N#CNc1nc(Nc2cc(S(=O)(=O)O)cc(/N=N/C(=NNc3cc(S(O)(O)O)ccc3C(=O)O)c3ccccc3)c2O)nc(N(CCS(=O)(=O)CCOS(=O)(=O)O)c2ccccc2)n1.

What is the InChIKey of 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid?

The InChIKey is AIIQAEYYZGBNSG-YRCADFAFSA-N. The full InChI is InChI=1S/C34H33N11O15S4/c35-20-36-32-38-33(40-34(39-32)45(22-9-5-2-6-10-22)13-15-61(49,50)16-14-60-64(57,58)59)37-27-18-24(63(54,55)56)19-28(29(27)46)42-44-30(21-7-3-1-4-8-21)43-41-26-17-23(62(51,52)53)11-12-25(26)31(47)48/h1-12,17-19,41,46,51-53H,13-16H2,(H,47,48)(H,54,55,56)(H,57,58,59)(H2,36,37,38,39,40)/b43-30?,44-42+.

What are the key properties of 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid?

2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid has a molecular weight of 963.97 g/mol, XLogP of 4.67, 19 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid is sourced from PubChem (CID 158837833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).