2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid

C39H38N10O27S7 — CID 143227513

About 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid

2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 143227513) has the molecular formula C39H38N10O27S7 and a molecular weight of 1303.24 g/mol. Its IUPAC name is 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
• PubChem CID: 143227513
• Molecular Formula: C39H38N10O27S7
• Molecular Weight: 1303.24 g/mol
• Exact Mass: 1302.00
• IUPAC Name: 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
• SMILES: Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N)c(O)c2c1N.Nc1cc(S(=O)(=O)O)ccc1C(=O)O.Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(N)ccc3c2O)c(S(=O)(=O)O)c1.Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C16H14N4O10S3.C10H11N3O7S2.C7H7NO5S.C6H6N2O5S/c17-7-1-4-11(12(5-7)31(22,23)24)19-20-14-13(32(25,26)27)6-9-8(15(14)21)2-3-10(18)16(9)33(28,29)30;11-4-2-5(21(15,16)17)3-1-6(22(18,19)20)9(13)10(14)7(3)8(4)12;8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-6,21H,17-18H2,(H,22,23,24)(H,25,26,27)(H,28,29,30);1-2,14H,11-13H2,(H,15,16,17)(H,18,19,20);1-3H,8H2,(H,9,10)(H,11,12,13);1-3H,7H2,(H,11,12,13)/b20-19+
• InChIKey: QLGODWUWXVELKX-HVARVCSCSA-N
• XLogP: 2.29
• TPSA: 708.35 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.24
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid?

The IUPAC name of 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid (CID 143227513) is 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid is Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N)c(O)c2c1N.Nc1cc(S(=O)(=O)O)ccc1C(=O)O.Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(N)ccc3c2O)c(S(=O)(=O)O)c1.Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].

What is the InChIKey of 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid?

The InChIKey is QLGODWUWXVELKX-HVARVCSCSA-N. The full InChI is InChI=1S/C16H14N4O10S3.C10H11N3O7S2.C7H7NO5S.C6H6N2O5S/c17-7-1-4-11(12(5-7)31(22,23)24)19-20-14-13(32(25,26)27)6-9-8(15(14)21)2-3-10(18)16(9)33(28,29)30;11-4-2-5(21(15,16)17)3-1-6(22(18,19)20)9(13)10(14)7(3)8(4)12;8-6-3-4(14(11,12)13)1-2-5(6)7(9)10;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-6,21H,17-18H2,(H,22,23,24)(H,25,26,27)(H,28,29,30);1-2,14H,11-13H2,(H,15,16,17)(H,18,19,20);1-3H,8H2,(H,9,10)(H,11,12,13);1-3H,7H2,(H,11,12,13)/b20-19+;;;.

What are the key properties of 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid?

2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 1303.24 g/mol, XLogP of 2.29, 11 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 143227513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).