dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium

C21H38NO+ — CID 87711263

IUPACdodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1
InChIInChI=1S/C21H37NO/c1-4-5-6-7-8-9-10-11-12-13-17-22(2,3)19-20-15-14-16-21(23)18-20/h14-16,18H,4-13,17,19H2,1-3H3/p+1
InChIKeyPXVBMIGITMWOMA-UHFFFAOYSA-O
MW320.54 g/mol
LogP5.89
Rot. Bonds13

About dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium

dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium (PubChem CID 87711263) has the molecular formula C21H38NO+ and a molecular weight of 320.54 g/mol. Its IUPAC name is dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium
PubChem CID87711263
Molecular FormulaC21H38NO+
Molecular Weight320.54 g/mol
Exact Mass320.29
IUPAC Namedodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1
InChIInChI=1S/C21H37NO/c1-4-5-6-7-8-9-10-11-12-13-17-22(2,3)19-20-15-14-16-21(23)18-20/h14-16,18H,4-13,17,19H2,1-3H3/p+1
InChIKeyPXVBMIGITMWOMA-UHFFFAOYSA-O
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998

Frequently Asked Questions

What is the IUPAC name of dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium?
The IUPAC name of dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium (CID 87711263) is dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium?
The canonical SMILES for dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1.
What is the InChIKey of dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium?
The InChIKey is PXVBMIGITMWOMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37NO/c1-4-5-6-7-8-9-10-11-12-13-17-22(2,3)19-20-15-14-16-21(23)18-20/h14-16,18H,4-13,17,19H2,1-3H3/p+1.
What are the key properties of dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium?
dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium has a molecular weight of 320.54 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium is sourced from PubChem (CID 87711263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).