4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid

C22H19N3O7S2 — CID 57228552

IUPAC4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid
SMILESNc1cccc(Nc2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2Nc2ccc3c(O)cccc3c2)c1
InChIInChI=1S/C22H19N3O7S2/c23-14-4-2-5-15(12-14)24-18-9-10-20(33(27,28)29)22(34(30,31)32)21(18)25-16-7-8-17-13(11-16)3-1-6-19(17)26/h1-12,24-26H,23H2,(H,27,28,29)(H,30,31,32)
InChIKeyKKFUJNGTNYUAOK-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.11
Rot. Bonds6

About 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid

4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid (PubChem CID 57228552) has the molecular formula C22H19N3O7S2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid.

Molecular Properties

Compound Name4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid
PubChem CID57228552
Molecular FormulaC22H19N3O7S2
Molecular Weight501.54 g/mol
Exact Mass501.07
IUPAC Name4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid
SMILESNc1cccc(Nc2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2Nc2ccc3c(O)cccc3c2)c1
InChIInChI=1S/C22H19N3O7S2/c23-14-4-2-5-15(12-14)24-18-9-10-20(33(27,28)29)22(34(30,31)32)21(18)25-16-7-8-17-13(11-16)3-1-6-19(17)26/h1-12,24-26H,23H2,(H,27,28,29)(H,30,31,32)
InChIKeyKKFUJNGTNYUAOK-UHFFFAOYSA-N
XLogP4.11
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 54.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(5-hydroxynaphthalen-2-yl)amino]methanesulfonic acid
CID 141075800
6-[(3-aminobenzoyl)amino]-1-hydroxynaphthalene-2-sulfonic acid
CID 23348211
1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid
CID 175269203
4,5-diamino-2-anilinobenzenesulfonic acid
CID 151889508
1-[(3-aminobenzoyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
CID 23348086
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
2-[(4-aminobenzoyl)amino]-5-hydroxynaphthalene-1-sulfonic acid
CID 23348095
3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid
CID 57160579
1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid
CID 57040803
1-anilinonaphthalene-2-sulfonic acid
CID 14694055
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
N-(3-aminophenyl)-2-hydroxyacetamide;2,4-diaminobenzenesulfonic acid
CID 19831477

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid?
The IUPAC name of 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid (CID 57228552) is 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid.
What is the SMILES notation for 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid?
The canonical SMILES for 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid is Nc1cccc(Nc2ccc(S(=O)(=O)O)c(S(=O)(=O)O)c2Nc2ccc3c(O)cccc3c2)c1.
What is the InChIKey of 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid?
The InChIKey is KKFUJNGTNYUAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7S2/c23-14-4-2-5-15(12-14)24-18-9-10-20(33(27,28)29)22(34(30,31)32)21(18)25-16-7-8-17-13(11-16)3-1-6-19(17)26/h1-12,24-26H,23H2,(H,27,28,29)(H,30,31,32).
What are the key properties of 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid?
4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid has a molecular weight of 501.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid is sourced from PubChem (CID 57228552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).