2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid

C35H38N10O19S5 — CID 135991915

About 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid

2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 135991915) has the molecular formula C35H38N10O19S5 and a molecular weight of 1063.07 g/mol. Its IUPAC name is 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid
• PubChem CID: 135991915
• Molecular Formula: C35H38N10O19S5
• Molecular Weight: 1063.07 g/mol
• Exact Mass: 1062.09
• IUPAC Name: 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid
• SMILES: C=CS(=O)(=O)CCOCCNc1nc(NCCS(=O)(=O)O)nc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(OC)cc4/N=N/c4cc(S(=O)(=O)O)ccc4O)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)n1
• InChI: InChI=1S/C35H38N10O19S5/c1-4-65(48,49)14-12-64-11-9-36-33-39-34(37-10-13-66(50,51)52)41-35(40-33)38-22-7-6-20-21(32(22)69(59,60)61)16-29(68(56,57)58)30(31(20)47)45-43-24-18-28(63-3)27(62-2)17-23(24)42-44-25-15-19(67(53,54)55)5-8-26(25)46/h4-8,15-18,46-47H,1,9-14H2,2-3H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H3,36,37,38,39,40,41)/b44-42+,45-43+
• InChIKey: JMVDURCDCKQXDB-NIOMPGPNSA-N
• XLogP: 4.05
• TPSA: 443.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.07
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid (CID 135991915) is 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid is C=CS(=O)(=O)CCOCCNc1nc(NCCS(=O)(=O)O)nc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(OC)cc4/N=N/c4cc(S(=O)(=O)O)ccc4O)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)n1.

What is the InChIKey of 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The InChIKey is JMVDURCDCKQXDB-NIOMPGPNSA-N. The full InChI is InChI=1S/C35H38N10O19S5/c1-4-65(48,49)14-12-64-11-9-36-33-39-34(37-10-13-66(50,51)52)41-35(40-33)38-22-7-6-20-21(32(22)69(59,60)61)16-29(68(56,57)58)30(31(20)47)45-43-24-18-28(63-3)27(62-2)17-23(24)42-44-25-15-19(67(53,54)55)5-8-26(25)46/h4-8,15-18,46-47H,1,9-14H2,2-3H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H3,36,37,38,39,40,41)/b44-42+,45-43+.

What are the key properties of 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1063.07 g/mol, XLogP of 4.05, 23 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 135991915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).