1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium

C22H43N2+ — CID 70532326

IUPAC1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCC=CCCCCCCCC[N+]1(C)C=NCC1
InChIInChI=1S/C22H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(2)21-19-23-22-24/h10-11,22H,3-9,12-21H2,1-2H3/q+1
InChIKeyAGRXPHZTRCALBD-UHFFFAOYSA-N
MW335.60 g/mol
LogP6.51
Rot. Bonds16

About 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium

1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium (PubChem CID 70532326) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium
PubChem CID70532326
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCC=CCCCCCCCC[N+]1(C)C=NCC1
InChIInChI=1S/C22H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(2)21-19-23-22-24/h10-11,22H,3-9,12-21H2,1-2H3/q+1
InChIKeyAGRXPHZTRCALBD-UHFFFAOYSA-N
XLogP6.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium
CID 22365597
nonacos-6-ene
CID 25200821
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(Z)-heptacos-11-ene
CID 56936074
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium (CID 70532326) is 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium is CCCCCCCCC=CCCCCCCCC[N+]1(C)C=NCC1.
What is the InChIKey of 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium?
The InChIKey is AGRXPHZTRCALBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(2)21-19-23-22-24/h10-11,22H,3-9,12-21H2,1-2H3/q+1.
What are the key properties of 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium?
1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium has a molecular weight of 335.60 g/mol, XLogP of 6.51, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 70532326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).