1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride

C23H43ClN2O — CID 173434203

IUPAC1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride
SMILESCCCCCCCCC=CCCCCCCCCOCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C23H43N2O.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-23-25-20-19-24(2)22-25;/h10-11,19-20,22H,3-9,12-18,21,23H2,1-2H3;1H/q+1;/p-1
InChIKeyKVTHDKZKUMPODR-UHFFFAOYSA-M
MW399.06 g/mol
LogP3.33
Rot. Bonds18

About 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride

1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride (PubChem CID 173434203) has the molecular formula C23H43ClN2O and a molecular weight of 399.06 g/mol. Its IUPAC name is 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride
PubChem CID173434203
Molecular FormulaC23H43ClN2O
Molecular Weight399.06 g/mol
Exact Mass398.31
IUPAC Name1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride
SMILESCCCCCCCCC=CCCCCCCCCOCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C23H43N2O.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-23-25-20-19-24(2)22-25;/h10-11,19-20,22H,3-9,12-18,21,23H2,1-2H3;1H/q+1;/p-1
InChIKeyKVTHDKZKUMPODR-UHFFFAOYSA-M
XLogP3.33
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.06
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
(Z)-1-butoxyheptadec-8-ene
CID 87205101
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
1-undec-4-enoxyundec-4-ene
CID 91358832
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium
CID 101217374
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
CID 175685653
(Z)-1-ethoxypentadec-7-ene
CID 87516958
(Z)-1-ethoxynonadec-9-ene
CID 87517612
(Z)-13-propoxytridec-5-ene
CID 87204974

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride?
The IUPAC name of 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride (CID 173434203) is 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride?
The canonical SMILES for 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride is CCCCCCCCC=CCCCCCCCCOCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride?
The InChIKey is KVTHDKZKUMPODR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H43N2O.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-23-25-20-19-24(2)22-25;/h10-11,19-20,22H,3-9,12-18,21,23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride?
1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride has a molecular weight of 399.06 g/mol, XLogP of 3.33, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride is sourced from PubChem (CID 173434203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).