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

C27H23ClN8O16S5 — CID 135470494

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

2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 135470494) has the molecular formula C27H23ClN8O16S5 and a molecular weight of 911.31 g/mol. Its IUPAC name is 2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
• PubChem CID: 135470494
• Molecular Formula: C27H23ClN8O16S5
• Molecular Weight: 911.31 g/mol
• Exact Mass: 909.95
• IUPAC Name: 2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
• SMILES: Nc1ccc2c(O)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
• InChI: InChI=1S/C27H23ClN8O16S5/c28-25-32-26(30-13-2-1-3-15(10-13)53(38,39)9-8-52-57(49,50)51)34-27(33-25)31-14-4-7-20(54(40,41)42)19(11-14)35-36-22-21(55(43,44)45)12-17-16(23(22)37)5-6-18(29)24(17)56(46,47)48/h1-7,10-12,37H,8-9,29H2,(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: YAOJHSCSDNBBDD-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 2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid?

The IUPAC name of 2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid (CID 135470494) is 2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid.

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

The canonical SMILES for 2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid is Nc1ccc2c(O)c(/N=N/c3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1S(=O)(=O)O.

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

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

2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-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 2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 135470494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).