2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate

C18H20N4O5S — CID 157271428

IUPAC2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
SMILESCc1ccc(/N=N/c2c(C)cc3cc(N)c(N)cc3c2O)c(S(=O)(=O)O)c1.O
InChIInChI=1S/C18H18N4O4S.H2O/c1-9-3-4-15(16(5-9)27(24,25)26)21-22-17-10(2)6-11-7-13(19)14(20)8-12(11)18(17)23;/h3-8,23H,19-20H2,1-2H3,(H,24,25,26);1H2/b22-21+;
InChIKeyFZAQDMGESLOVPO-QUABFQRHSA-N
MW404.45 g/mol
LogP3.16
Rot. Bonds3

About 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate

2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate (PubChem CID 157271428) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate.

Molecular Properties

Compound Name2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
PubChem CID157271428
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
SMILESCc1ccc(/N=N/c2c(C)cc3cc(N)c(N)cc3c2O)c(S(=O)(=O)O)c1.O
InChIInChI=1S/C18H18N4O4S.H2O/c1-9-3-4-15(16(5-9)27(24,25)26)21-22-17-10(2)6-11-7-13(19)14(20)8-12(11)18(17)23;/h3-8,23H,19-20H2,1-2H3,(H,24,25,26);1H2/b22-21+;
InChIKeyFZAQDMGESLOVPO-QUABFQRHSA-N
XLogP3.16
TPSA182.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135723137
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;4-amino-3-[(5-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136658587
4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid
CID 136648813
2-[(8-amino-1-hydroxy-3,5-dimethylnaphthalen-2-yl)diazenyl]-6-methylnaphthalene-1-sulfonic acid
CID 135714446
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141
2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
CID 135731568
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid
CID 135587698
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate?
The IUPAC name of 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate (CID 157271428) is 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate.
What is the SMILES notation for 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate?
The canonical SMILES for 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate is Cc1ccc(/N=N/c2c(C)cc3cc(N)c(N)cc3c2O)c(S(=O)(=O)O)c1.O.
What is the InChIKey of 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate?
The InChIKey is FZAQDMGESLOVPO-QUABFQRHSA-N. The full InChI is InChI=1S/C18H18N4O4S.H2O/c1-9-3-4-15(16(5-9)27(24,25)26)21-22-17-10(2)6-11-7-13(19)14(20)8-12(11)18(17)23;/h3-8,23H,19-20H2,1-2H3,(H,24,25,26);1H2/b22-21+;.
What are the key properties of 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate?
2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate has a molecular weight of 404.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 157271428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).