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

C25H48BrNO — CID 139950622

IUPACdodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)C1C=CC=CC1(C)CC.[Br-]
InChIInChI=1S/C25H48NO.BrH/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;1H/q+1;/p-1
InChIKeyXHFWPUCBEOHWGT-UHFFFAOYSA-M
MW458.57 g/mol
LogP3.51
Rot. Bonds15

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

dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide (PubChem CID 139950622) has the molecular formula C25H48BrNO and a molecular weight of 458.57 g/mol. Its IUPAC name is dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide.

Molecular Properties

Compound Namedodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide
PubChem CID139950622
Molecular FormulaC25H48BrNO
Molecular Weight458.57 g/mol
Exact Mass457.29
IUPAC Namedodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)C1C=CC=CC1(C)CC.[Br-]
InChIInChI=1S/C25H48NO.BrH/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;1H/q+1;/p-1
InChIKeyXHFWPUCBEOHWGT-UHFFFAOYSA-M
XLogP3.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.51
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
(E,5R,6R)-4-[ethyl(methyl)amino]-3,3,6-trimethyldec-8-en-5-ol
CID 89220244
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
Dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium
CID 139950623

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide?
The IUPAC name of dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide (CID 139950622) is dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide.
What is the SMILES notation for dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide?
The canonical SMILES for dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)CC(O)C1C=CC=CC1(C)CC.[Br-].
What is the InChIKey of dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide?
The InChIKey is XHFWPUCBEOHWGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H48NO.BrH/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;1H/q+1;/p-1.
What are the key properties of dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide?
dodecyl-[2-(6-ethyl-6-methylcyclohexa-2,4-dien-1-yl)-2-hydroxyethyl]-dimethylazanium bromide has a molecular weight of 458.57 g/mol, XLogP of 3.51, 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 bromide is sourced from PubChem (CID 139950622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).