4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid

C33H35N9O23S6 — CID 143058425

IUPAC4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N)c(O)c2c1N.Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].Nc1ccc(S(N)(=O)=O)cc1C(=O)O.Nc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C10H11N3O7S2.C10H10N2O7S2.C7H8N2O4S.C6H6N2O5S/c11-4-2-5(21(15,16)17)3-1-6(22(18,19)20)9(13)10(14)7(3)8(4)12;11-6-2-1-4-5(10(6)21(17,18)19)3-7(20(14,15)16)8(12)9(4)13;8-6-2-1-4(14(9,12)13)3-5(6)7(10)11;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-2,14H,11-13H2,(H,15,16,17)(H,18,19,20);1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19);1-3H,8H2,(H,10,11)(H2,9,12,13);1-3H,7H2,(H,11,12,13)
InChIKeyUGNXLORLEUQWEV-UHFFFAOYSA-N
MW1118.08 g/mol
LogP0.03
Rot. Bonds8

About 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid

4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 143058425) has the molecular formula C33H35N9O23S6 and a molecular weight of 1118.08 g/mol. Its IUPAC name is 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
PubChem CID143058425
Molecular FormulaC33H35N9O23S6
Molecular Weight1118.08 g/mol
Exact Mass1117.02
IUPAC Name4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N)c(O)c2c1N.Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].Nc1ccc(S(N)(=O)=O)cc1C(=O)O.Nc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C10H11N3O7S2.C10H10N2O7S2.C7H8N2O4S.C6H6N2O5S/c11-4-2-5(21(15,16)17)3-1-6(22(18,19)20)9(13)10(14)7(3)8(4)12;11-6-2-1-4-5(10(6)21(17,18)19)3-7(20(14,15)16)8(12)9(4)13;8-6-2-1-4(14(9,12)13)3-5(6)7(10)11;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-2,14H,11-13H2,(H,15,16,17)(H,18,19,20);1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19);1-3H,8H2,(H,10,11)(H2,9,12,13);1-3H,7H2,(H,11,12,13)
InChIKeyUGNXLORLEUQWEV-UHFFFAOYSA-N
XLogP0.03
TPSA635.05 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.08
LogP ≤ 50.03
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid with MolForge

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Related Compounds

4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfobenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143058445
2-amino-5-nitrobenzenesulfonic acid;2-amino-5-sulfobenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143820934
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
2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid
CID 91038856
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
CID 5250962
2-[[6-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-aminoperoxysulfanylbenzoic acid
CID 58982741
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
CID 135982492
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid
CID 143063599

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid?
The IUPAC name of 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid (CID 143058425) is 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic 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.Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].Nc1ccc(S(N)(=O)=O)cc1C(=O)O.Nc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1S(=O)(=O)O.
What is the InChIKey of 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid?
The InChIKey is UGNXLORLEUQWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O7S2.C10H10N2O7S2.C7H8N2O4S.C6H6N2O5S/c11-4-2-5(21(15,16)17)3-1-6(22(18,19)20)9(13)10(14)7(3)8(4)12;11-6-2-1-4-5(10(6)21(17,18)19)3-7(20(14,15)16)8(12)9(4)13;8-6-2-1-4(14(9,12)13)3-5(6)7(10)11;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-2,14H,11-13H2,(H,15,16,17)(H,18,19,20);1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19);1-3H,8H2,(H,10,11)(H2,9,12,13);1-3H,7H2,(H,11,12,13).
What are the key properties of 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid?
4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 1118.08 g/mol, XLogP of 0.03, 8 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitrobenzenesulfonic acid;2-amino-5-sulfamoylbenzoic acid;2,6-diamino-5-hydroxynaphthalene-1,7-disulfonic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 143058425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).