4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline

C18H20N2O8S2 — CID 88802837

IUPAC4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline
SMILESCONc1cccc(C)c1.Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C10H9NO7S2.C8H11NO/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;1-7-4-3-5-8(6-7)9-10-2/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);3-6,9H,1-2H3
InChIKeyXIMBKTPPRKNJKU-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.59
Rot. Bonds4

About 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline

4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline (PubChem CID 88802837) has the molecular formula C18H20N2O8S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline.

Molecular Properties

Compound Name4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline
PubChem CID88802837
Molecular FormulaC18H20N2O8S2
Molecular Weight456.50 g/mol
Exact Mass456.07
IUPAC Name4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline
SMILESCONc1cccc(C)c1.Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C10H9NO7S2.C8H11NO/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;1-7-4-3-5-8(6-7)9-10-2/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);3-6,9H,1-2H3
InChIKeyXIMBKTPPRKNJKU-UHFFFAOYSA-N
XLogP2.59
TPSA176.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline 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-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
CID 88815283
5-amino-4-hydroxy-7-sulfanylnaphthalene-2-sulfonic acid
CID 143211913
4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid
CID 163932111
5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345
Chromotropic acid sodium salt
CID 88518702
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2-sulfonic acid
CID 129188390
3-amino-4-(3-methylanilino)benzenesulfonamide
CID 43153464
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282
7-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57107553
4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 158624379
5-(carbamoylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 18965669

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline?
The IUPAC name of 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline (CID 88802837) is 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline.
What is the SMILES notation for 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline?
The canonical SMILES for 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline is CONc1cccc(C)c1.Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline?
The InChIKey is XIMBKTPPRKNJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7S2.C8H11NO/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;1-7-4-3-5-8(6-7)9-10-2/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);3-6,9H,1-2H3.
What are the key properties of 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline?
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline has a molecular weight of 456.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline is sourced from PubChem (CID 88802837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).