1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium

C23H43N2+ — CID 102311499

IUPAC1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
SMILESCCCCCCCC/C=C\CCCCCCCCn1cc[n+](C)c1C
InChIInChI=1S/C23H43N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22-21-24(3)23(25)2/h11-12,21-22H,4-10,13-20H2,1-3H3/q+1/b12-11-
InChIKeyIUCKTIKYFFXZHF-QXMHVHEDSA-N
MW347.61 g/mol
LogP6.66
Rot. Bonds16

About 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium

1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium (PubChem CID 102311499) has the molecular formula C23H43N2+ and a molecular weight of 347.61 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
PubChem CID102311499
Molecular FormulaC23H43N2+
Molecular Weight347.61 g/mol
Exact Mass347.34
IUPAC Name1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
SMILESCCCCCCCC/C=C\CCCCCCCCn1cc[n+](C)c1C
InChIInChI=1S/C23H43N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22-21-24(3)23(25)2/h11-12,21-22H,4-10,13-20H2,1-3H3/q+1/b12-11-
InChIKeyIUCKTIKYFFXZHF-QXMHVHEDSA-N
XLogP6.66
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.61
LogP ≤ 56.66
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_1', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium with MolForge

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Related Compounds

1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
CID 167565507
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-methyl-3-nonyl-2-propan-2-ylimidazol-1-ium
CID 87808107
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium?
The IUPAC name of 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium (CID 102311499) is 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium?
The canonical SMILES for 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium is CCCCCCCC/C=C\CCCCCCCCn1cc[n+](C)c1C.
What is the InChIKey of 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium?
The InChIKey is IUCKTIKYFFXZHF-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H43N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22-21-24(3)23(25)2/h11-12,21-22H,4-10,13-20H2,1-3H3/q+1/b12-11-.
What are the key properties of 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium?
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium has a molecular weight of 347.61 g/mol, XLogP of 6.66, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium is sourced from PubChem (CID 102311499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).