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

C33H34N8O24S6 — CID 143820934

IUPAC2-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
SMILESNc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N)c(O)c2c1N.Nc1ccc(S(=O)(=O)O)cc1C(=O)O.Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O.Nc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C10H11N3O7S2.C10H10N2O7S2.C7H7NO5S.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(11,12)13)3-5(6)7(9)10;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/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,9,10)(H,11,12,13);1-3H,7H2,(H,11,12,13)
InChIKeyLLENIAZTKYZXPK-UHFFFAOYSA-N
MW1119.07 g/mol
LogP0.63
Rot. Bonds8

About 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

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 (PubChem CID 143820934) has the molecular formula C33H34N8O24S6 and a molecular weight of 1119.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID143820934
Molecular FormulaC33H34N8O24S6
Molecular Weight1119.07 g/mol
Exact Mass1118.00
IUPAC Name2-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
SMILESNc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N)c(O)c2c1N.Nc1ccc(S(=O)(=O)O)cc1C(=O)O.Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O.Nc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C10H11N3O7S2.C10H10N2O7S2.C7H7NO5S.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(11,12)13)3-5(6)7(9)10;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/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,9,10)(H,11,12,13);1-3H,7H2,(H,11,12,13)
InChIKeyLLENIAZTKYZXPK-UHFFFAOYSA-N
XLogP0.63
TPSA629.26 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.07
LogP ≤ 50.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N)c(O)c2c1N.Nc1ccc(S(=O)(=O)O)cc1C(=O)O.Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O.Nc1ccc2c(O)c(N)c(S(=O)(=O)O)cc2c1S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is LLENIAZTKYZXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O7S2.C10H10N2O7S2.C7H7NO5S.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(11,12)13)3-5(6)7(9)10;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/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,9,10)(H,11,12,13);1-3H,7H2,(H,11,12,13).
What are the key properties of 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?
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 has a molecular weight of 1119.07 g/mol, XLogP of 0.63, 8 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143820934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).