5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C27H23ClN8O16S5 — CID 136714663

About 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136714663) has the molecular formula C27H23ClN8O16S5 and a molecular weight of 911.31 g/mol. Its IUPAC name is 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136714663
• Molecular Formula: C27H23ClN8O16S5
• Molecular Weight: 911.31 g/mol
• Exact Mass: 909.95
• IUPAC Name: 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C27H23ClN8O16S5/c28-25-32-26(30-14-2-1-3-16(10-14)53(38,39)7-6-52-57(49,50)51)34-27(33-25)31-15-4-5-20(55(43,44)45)19(11-15)35-36-23-21(56(46,47)48)9-13-8-17(54(40,41)42)12-18(29)22(13)24(23)37/h1-5,8-12,37H,6-7,29H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,30,31,32,33,34)/b36-35+
• InChIKey: MBJKJLHWZGYUGL-ULDVOPSXSA-N
• XLogP: 3.20
• TPSA: 394.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.31
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136714663) is 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is MBJKJLHWZGYUGL-ULDVOPSXSA-N. The full InChI is InChI=1S/C27H23ClN8O16S5/c28-25-32-26(30-14-2-1-3-16(10-14)53(38,39)7-6-52-57(49,50)51)34-27(33-25)31-15-4-5-20(55(43,44)45)19(11-15)35-36-23-21(56(46,47)48)9-13-8-17(54(40,41)42)12-18(29)22(13)24(23)37/h1-5,8-12,37H,6-7,29H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,30,31,32,33,34)/b36-35+.

What are the key properties of 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 911.31 g/mol, XLogP of 3.20, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136714663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).