5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane

C21H27N3O4S — CID 136622133

IUPAC5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane
SMILESCC.CC.Cc1ccccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(O)c2c1N
InChIInChI=1S/C17H15N3O4S.2C2H6/c1-10-4-2-3-5-13(10)19-20-14-7-6-11-8-12(25(22,23)24)9-15(21)16(11)17(14)18;2*1-2/h2-9,21H,18H2,1H3,(H,22,23,24);2*1-2H3/b20-19+;;
InChIKeyCGKMSCUSXQSXTA-LLIZZRELSA-N
MW417.53 g/mol
LogP6.15
Rot. Bonds3

About 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane

5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane (PubChem CID 136622133) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane.

Molecular Properties

Compound Name5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane
PubChem CID136622133
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane
SMILESCC.CC.Cc1ccccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(O)c2c1N
InChIInChI=1S/C17H15N3O4S.2C2H6/c1-10-4-2-3-5-13(10)19-20-14-7-6-11-8-12(25(22,23)24)9-15(21)16(11)17(14)18;2*1-2/h2-9,21H,18H2,1H3,(H,22,23,24);2*1-2H3/b20-19+;;
InChIKeyCGKMSCUSXQSXTA-LLIZZRELSA-N
XLogP6.15
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-amino-5-hydroxy-6-[(2-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136951636
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
CID 170846621
CID 170846621
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
CID 137218003
CID 137218003
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560
N,N-dimethylmethanamine;ethane;methanesulfonic acid;(2-methylphenyl)-(1,7,8-trimethylnaphthalen-2-yl)diazene
CID 91113750
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
Chromotropic acid sodium salt
CID 88518702

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane?
The IUPAC name of 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane (CID 136622133) is 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane.
What is the SMILES notation for 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane?
The canonical SMILES for 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane is CC.CC.Cc1ccccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(O)c2c1N.
What is the InChIKey of 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane?
The InChIKey is CGKMSCUSXQSXTA-LLIZZRELSA-N. The full InChI is InChI=1S/C17H15N3O4S.2C2H6/c1-10-4-2-3-5-13(10)19-20-14-7-6-11-8-12(25(22,23)24)9-15(21)16(11)17(14)18;2*1-2/h2-9,21H,18H2,1H3,(H,22,23,24);2*1-2H3/b20-19+;;.
What are the key properties of 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane?
5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane has a molecular weight of 417.53 g/mol, XLogP of 6.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane is sourced from PubChem (CID 136622133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).