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

C27H23ClN8O15S5 — CID 23399330

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

3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 23399330) has the molecular formula C27H23ClN8O15S5 and a molecular weight of 895.31 g/mol. Its IUPAC name is 3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 23399330
• Molecular Formula: C27H23ClN8O15S5
• Molecular Weight: 895.31 g/mol
• Exact Mass: 893.96
• IUPAC Name: 3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1/N=N/c1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C27H23ClN8O15S5/c28-25-32-26(30-15-1-4-17(5-2-15)52(37,38)10-9-51-56(48,49)50)34-27(33-25)31-16-3-8-21(54(42,43)44)20(13-16)35-36-24-19-7-6-18(53(39,40)41)11-14(19)12-22(23(24)29)55(45,46)47/h1-8,11-13H,9-10,29H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,30,31,32,33,34)/b36-35+
• InChIKey: YEHWTMLWPWRYQS-ULDVOPSXSA-N
• XLogP: 3.50
• TPSA: 374.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.31
LogP ≤ 5	3.50
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 23399330) is 3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid is Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1/N=N/c1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O.

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

The InChIKey is YEHWTMLWPWRYQS-ULDVOPSXSA-N. The full InChI is InChI=1S/C27H23ClN8O15S5/c28-25-32-26(30-15-1-4-17(5-2-15)52(37,38)10-9-51-56(48,49)50)34-27(33-25)31-16-3-8-21(54(42,43)44)20(13-16)35-36-24-19-7-6-18(53(39,40)41)11-14(19)12-22(23(24)29)55(45,46)47/h1-8,11-13H,9-10,29H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,30,31,32,33,34)/b36-35+.

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

3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 895.31 g/mol, XLogP of 3.50, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 23399330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).