1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol

C18H33N2O+ — CID 102307378

IUPAC1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol
SMILESCCCCn1cc[n+](C)c1CCC(C)(O)CCC=C(C)C
InChIInChI=1S/C18H33N2O/c1-6-7-13-20-15-14-19(5)17(20)10-12-18(4,21)11-8-9-16(2)3/h9,14-15,21H,6-8,10-13H2,1-5H3/q+1
InChIKeyHCMVZACEJZENFT-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.54
Rot. Bonds9

About 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol

1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol (PubChem CID 102307378) has the molecular formula C18H33N2O+ and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol.

Molecular Properties

Compound Name1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol
PubChem CID102307378
Molecular FormulaC18H33N2O+
Molecular Weight293.48 g/mol
Exact Mass293.26
IUPAC Name1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol
SMILESCCCCn1cc[n+](C)c1CCC(C)(O)CCC=C(C)C
InChIInChI=1S/C18H33N2O/c1-6-7-13-20-15-14-19(5)17(20)10-12-18(4,21)11-8-9-16(2)3/h9,14-15,21H,6-8,10-13H2,1-5H3/q+1
InChIKeyHCMVZACEJZENFT-UHFFFAOYSA-N
XLogP3.54
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,6E)-9-(5,6-dihydroimidazo[1,2-a][1,3]diazocin-8-yl)-2-fluoro-7-methylnona-2,6-dien-3-ol
CID 173954894
6,8-Di-t-butyl-8-hydroxy-1-methyl-7,8-dihydro-1h-imidazo[1,2-a]pyridin-4-ium bromide
CID 129876226
3,7-Dimethyl-1-(1-methylimidazol-2-yl)oct-6-en-1-yn-3-ol
CID 134837468
2-[3-ethyl-2-[(E)-heptadec-8-enyl]imidazol-1-ium-1-yl]ethanol
CID 16205236
1-[2-(1-Methyl-1H-imidazol-2-yl)prop-2-en-1-yl]cyclohexan-1-ol
CID 15123327
(E)-2-imidazol-1-ylnonadec-4-en-2-ol
CID 19359054
1-Ethyl-2-octadec-9-enylimidazole
CID 69003523
1-(2-Heptadec-8-enylimidazol-1-yl)ethanol
CID 70134311
3,7-Dimethyl-1-(2-methylimidazol-1-yl)oct-6-ene-2,3-diol
CID 139677203
3,7,11-Trimethyl-1-(2-methylimidazol-1-yl)dodeca-6,10-diene-2,3-diol
CID 139677218
ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane
CID 142043444
2-[2-[(Z)-heptadec-8-enyl]imidazol-1-yl]ethanol
CID 142644269

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol?
The IUPAC name of 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol (CID 102307378) is 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol.
What is the SMILES notation for 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol?
The canonical SMILES for 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol is CCCCn1cc[n+](C)c1CCC(C)(O)CCC=C(C)C.
What is the InChIKey of 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol?
The InChIKey is HCMVZACEJZENFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N2O/c1-6-7-13-20-15-14-19(5)17(20)10-12-18(4,21)11-8-9-16(2)3/h9,14-15,21H,6-8,10-13H2,1-5H3/q+1.
What are the key properties of 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol?
1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol has a molecular weight of 293.48 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-3-methylimidazol-3-ium-2-yl)-3,7-dimethyloct-6-en-3-ol is sourced from PubChem (CID 102307378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).