3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid

C33H27ClN8O16S5 — CID 136705067

About 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid

3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid (PubChem CID 136705067) has the molecular formula C33H27ClN8O16S5 and a molecular weight of 987.41 g/mol. Its IUPAC name is 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
• PubChem CID: 136705067
• Molecular Formula: C33H27ClN8O16S5
• Molecular Weight: 987.41 g/mol
• Exact Mass: 985.98
• IUPAC Name: 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1cccc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(S(=O)(=O)O)c(/N=N/c4c(S(=O)(=O)O)cc5ccc(Nc6cccc(S(=O)(=O)O)c6)cc5c4O)c3)[nH]2)c1
• InChI: InChI=1S/C33H27ClN8O16S5/c34-31-38-32(36-20-4-1-5-23(14-20)59(44,45)12-11-58-63(55,56)57)40-33(39-31)37-22-9-10-27(61(49,50)51)26(17-22)41-42-29-28(62(52,53)54)13-18-7-8-21(16-25(18)30(29)43)35-19-3-2-6-24(15-19)60(46,47)48/h1-10,13-17,35,43H,11-12H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,36,37,38,39,40)/b42-41+
• InChIKey: XNTGGKNQNHJACU-WQVHNPAPSA-N
• XLogP: 4.21
• TPSA: 387.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.41
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid?

The IUPAC name of 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid (CID 136705067) is 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1cccc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(S(=O)(=O)O)c(/N=N/c4c(S(=O)(=O)O)cc5ccc(Nc6cccc(S(=O)(=O)O)c6)cc5c4O)c3)[nH]2)c1.

What is the InChIKey of 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid?

The InChIKey is XNTGGKNQNHJACU-WQVHNPAPSA-N. The full InChI is InChI=1S/C33H27ClN8O16S5/c34-31-38-32(36-20-4-1-5-23(14-20)59(44,45)12-11-58-63(55,56)57)40-33(39-31)37-22-9-10-27(61(49,50)51)26(17-22)41-42-29-28(62(52,53)54)13-18-7-8-21(16-25(18)30(29)43)35-19-3-2-6-24(15-19)60(46,47)48/h1-10,13-17,35,43H,11-12H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,36,37,38,39,40)/b42-41+.

What are the key properties of 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid?

3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid has a molecular weight of 987.41 g/mol, XLogP of 4.21, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 136705067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).