disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

C17H13N3Na2O8S2 — CID 140667056

IUPACdisodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESCOc1ccc(/N=N/c2ccc(N)c3c(O)cc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C17H15N3O8S2.2Na/c1-28-9-2-4-14(16(6-9)30(25,26)27)20-19-13-5-3-12(18)17-11(13)7-10(8-15(17)21)29(22,23)24;;/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;
InChIKeyGBPXMRPDBQNBCQ-LLIZZRELSA-L
MW497.42 g/mol
LogP-3.63
Rot. Bonds5

About disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 140667056) has the molecular formula C17H13N3Na2O8S2 and a molecular weight of 497.42 g/mol. Its IUPAC name is disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID140667056
Molecular FormulaC17H13N3Na2O8S2
Molecular Weight497.42 g/mol
Exact Mass496.99
IUPAC Namedisodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESCOc1ccc(/N=N/c2ccc(N)c3c(O)cc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C17H15N3O8S2.2Na/c1-28-9-2-4-14(16(6-9)30(25,26)27)20-19-13-5-3-12(18)17-11(13)7-10(8-15(17)21)29(22,23)24;;/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;
InChIKeyGBPXMRPDBQNBCQ-LLIZZRELSA-L
XLogP-3.63
TPSA194.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 5-3.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate 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

tetrasodium;5-amino-1-[[4-[4-[(5-amino-4-hydroxy-2,7-disulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 175920514
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136610984
tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
CID 20174
sodium 4-amino-5-hydroxynaphthalene-1-sulfonate
CID 165020486
2-amino-5-(4-methoxyphenyl)sulfonylphenol
CID 168654688
4-amino-6-[[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 3770913
sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135764832
octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)
CID 161328208
dipotassium;6-methoxynaphthalene-1,3-disulfonate
CID 167387667
sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 135488966
disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
CID 165363023

Frequently Asked Questions

What is the IUPAC name of disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CID 140667056) is disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is COc1ccc(/N=N/c2ccc(N)c3c(O)cc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is GBPXMRPDBQNBCQ-LLIZZRELSA-L. The full InChI is InChI=1S/C17H15N3O8S2.2Na/c1-28-9-2-4-14(16(6-9)30(25,26)27)20-19-13-5-3-12(18)17-11(13)7-10(8-15(17)21)29(22,23)24;;/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;.
What are the key properties of disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 497.42 g/mol, XLogP of -3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 140667056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).