[2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium

C18H23N4O2+ — CID 136707795

IUPAC[2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium
SMILESCc1ccc(O)c(/N=N/c2ccc(NC(=O)C[N+](C)(C)C)cc2)c1
InChIInChI=1S/C18H22N4O2/c1-13-5-10-17(23)16(11-13)21-20-15-8-6-14(7-9-15)19-18(24)12-22(2,3)4/h5-11H,12H2,1-4H3,(H-,19,20,21,23,24)/p+1
InChIKeyWHAFLHSABXMJDB-UHFFFAOYSA-O
MW327.41 g/mol
LogP3.76
Rot. Bonds5

About [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium

[2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium (PubChem CID 136707795) has the molecular formula C18H23N4O2+ and a molecular weight of 327.41 g/mol. Its IUPAC name is [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium
PubChem CID136707795
Molecular FormulaC18H23N4O2+
Molecular Weight327.41 g/mol
Exact Mass327.18
IUPAC Name[2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium
SMILESCc1ccc(O)c(/N=N/c2ccc(NC(=O)C[N+](C)(C)C)cc2)c1
InChIInChI=1S/C18H22N4O2/c1-13-5-10-17(23)16(11-13)21-20-15-8-6-14(7-9-15)19-18(24)12-22(2,3)4/h5-11H,12H2,1-4H3,(H-,19,20,21,23,24)/p+1
InChIKeyWHAFLHSABXMJDB-UHFFFAOYSA-O
XLogP3.76
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]ethanone
CID 3514586
4-methyl-2-[(4-phenyldiazenylphenyl)diazenyl]phenol
CID 3519903
[2-(4-azidoanilino)-2-oxoethyl]-trimethylazanium
CID 175473282
benzene;2-[(2-hydroxy-5-methylphenyl)diazenyl]-4-methylphenol
CID 160570750
2-acetamido-5-[(2-hydroxy-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 135764710
[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
CID 71473692
[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
CID 44604482
2-cyano-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]acetamide
CID 168521733
5-methyl-2-[(4-methylphenyl)diazenyl]phenol
CID 135467997
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
4-decyl-2-[(4-methylphenyl)diazenyl]phenol
CID 4606730
4-acetamido-2-hydroxy-5-[(4-methylphenyl)diazenyl]benzoic acid
CID 136679545

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium (CID 136707795) is [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium is Cc1ccc(O)c(/N=N/c2ccc(NC(=O)C[N+](C)(C)C)cc2)c1.
What is the InChIKey of [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium?
The InChIKey is WHAFLHSABXMJDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4O2/c1-13-5-10-17(23)16(11-13)21-20-15-8-6-14(7-9-15)19-18(24)12-22(2,3)4/h5-11H,12H2,1-4H3,(H-,19,20,21,23,24)/p+1.
What are the key properties of [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium?
[2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium has a molecular weight of 327.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 136707795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).