4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione

C24H24N6O12S3 — CID 145275957

IUPAC4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione
SMILESNc1cc2c(O)c(N)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1ccc(N)c2c1C(=O)NC2=O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H10N2O7S2.C8H7N3O2.C6H7NO3S/c11-6-3-5-4(1-7(6)20(14,15)16)2-8(21(17,18)19)9(12)10(5)13;9-3-1-2-4(10)6-5(3)7(12)11-8(6)13;7-5-1-3-6(4-2-5)11(8,9)10/h1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19);1-2H,9-10H2,(H,11,12,13);1-4H,7H2,(H,8,9,10)
InChIKeyJMMXPHQRRNOLHB-UHFFFAOYSA-N
MW684.69 g/mol
LogP0.45
Rot. Bonds3

About 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione

4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione (PubChem CID 145275957) has the molecular formula C24H24N6O12S3 and a molecular weight of 684.69 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione
PubChem CID145275957
Molecular FormulaC24H24N6O12S3
Molecular Weight684.69 g/mol
Exact Mass684.06
IUPAC Name4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione
SMILESNc1cc2c(O)c(N)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1ccc(N)c2c1C(=O)NC2=O.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H10N2O7S2.C8H7N3O2.C6H7NO3S/c11-6-3-5-4(1-7(6)20(14,15)16)2-8(21(17,18)19)9(12)10(5)13;9-3-1-2-4(10)6-5(3)7(12)11-8(6)13;7-5-1-3-6(4-2-5)11(8,9)10/h1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19);1-2H,9-10H2,(H,11,12,13);1-4H,7H2,(H,8,9,10)
InChIKeyJMMXPHQRRNOLHB-UHFFFAOYSA-N
XLogP0.45
TPSA359.61 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 50.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid
CID 143063599
3-amino-6-chloro-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143063605
6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile
CID 144827087
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962530
4-aminobenzenesulfonic acid;copper
CID 174792931
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
CID 137180855
CID 137180855
3,6-diaminonaphthalene-2-sulfonic acid
CID 87527347
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione?
The IUPAC name of 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione (CID 145275957) is 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione.
What is the SMILES notation for 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione?
The canonical SMILES for 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione is Nc1cc2c(O)c(N)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1ccc(N)c2c1C(=O)NC2=O.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione?
The InChIKey is JMMXPHQRRNOLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7S2.C8H7N3O2.C6H7NO3S/c11-6-3-5-4(1-7(6)20(14,15)16)2-8(21(17,18)19)9(12)10(5)13;9-3-1-2-4(10)6-5(3)7(12)11-8(6)13;7-5-1-3-6(4-2-5)11(8,9)10/h1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19);1-2H,9-10H2,(H,11,12,13);1-4H,7H2,(H,8,9,10).
What are the key properties of 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione?
4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione has a molecular weight of 684.69 g/mol, XLogP of 0.45, 3 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione is sourced from PubChem (CID 145275957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).