dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium

C25H48NO+ — CID 139950623

IUPACdodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)C1C=CC=CC1(C)CC
InChIInChI=1S/C25H48NO/c1-6-8-9-10-11-12-13-14-15-18-21-26(4,5)22-24(27)23-19-16-17-20-25(23,3)7-2/h16-17,19-20,23-24,27H,6-15,18,21-22H2,1-5H3/q+1
InChIKeyYEOJDFZDJZTTSY-UHFFFAOYSA-N
MW378.67 g/mol
LogP6.50
Rot. Bonds15

About dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium

dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium (PubChem CID 139950623) has the molecular formula C25H48NO+ and a molecular weight of 378.67 g/mol. Its IUPAC name is dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium
PubChem CID139950623
Molecular FormulaC25H48NO+
Molecular Weight378.67 g/mol
Exact Mass378.37
IUPAC Namedodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)C1C=CC=CC1(C)CC
InChIInChI=1S/C25H48NO/c1-6-8-9-10-11-12-13-14-15-18-21-26(4,5)22-24(27)23-19-16-17-20-25(23,3)7-2/h16-17,19-20,23-24,27H,6-15,18,21-22H2,1-5H3/q+1
InChIKeyYEOJDFZDJZTTSY-UHFFFAOYSA-N
XLogP6.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 56.50
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

(4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol
CID 59857863
[4-[2-[Cyclopropylmethyl(methyl)amino]-1-(1-methylcyclohexyl)ethyl]cyclohexa-2,4-dien-1-yl]methanol
CID 68331637
(E,5R,6R)-4-[ethyl(methyl)amino]-3,3,6-trimethyldec-8-en-5-ol
CID 89220244
11-[Bis(2-hydroxyethyl)amino]-7-ethyl-4,4,9,9-tetramethylundec-6-en-2-ol
CID 90763470
2-Ethyl-1-[1,5,5-trimethyl-1-(2-methylpropyl)azepan-1-ium-3-yl]octa-4,6-dien-1-ol
CID 123749245
6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1,5-trimethyl-3,4-dihydro-2H-pyridin-1-ium-3-ol
CID 123890741
Dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide
CID 139950622
Dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium chloride
CID 139950630
(2S)-1-(4-butylpiperidin-1-yl)-3-[(1R)-cyclohexa-2,4-dien-1-yl]propan-2-ol
CID 141149190
2-(Dimethylamino)-1-(1,5-dimethylcyclohexa-2,4-dien-1-yl)ethanol
CID 170020461
(Z)-4-ethyl-3-methyl-1-[methyl-[(Z)-nonadec-10-enyl]amino]docos-13-en-2-ol
CID 176288618

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium?
The IUPAC name of dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium (CID 139950623) is dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium?
The canonical SMILES for dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC(O)C1C=CC=CC1(C)CC.
What is the InChIKey of dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium?
The InChIKey is YEOJDFZDJZTTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48NO/c1-6-8-9-10-11-12-13-14-15-18-21-26(4,5)22-24(27)23-19-16-17-20-25(23,3)7-2/h16-17,19-20,23-24,27H,6-15,18,21-22H2,1-5H3/q+1.
What are the key properties of dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium?
dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium has a molecular weight of 378.67 g/mol, XLogP of 6.50, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium is sourced from PubChem (CID 139950623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).