1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate

C22H40N2O2 — CID 118385699

IUPAC1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].C[NH+]1C=CN=C1
InChIInChI=1S/C18H34O2.C4H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-3-2-5-4-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-4H,1H3/b10-9-;
InChIKeyNCYWOOFXQRUUMK-KVVVOXFISA-N
MW364.57 g/mol
LogP3.79
Rot. Bonds15

About 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate

1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate (PubChem CID 118385699) has the molecular formula C22H40N2O2 and a molecular weight of 364.57 g/mol. Its IUPAC name is 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate.

Molecular Properties

Compound Name1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate
PubChem CID118385699
Molecular FormulaC22H40N2O2
Molecular Weight364.57 g/mol
Exact Mass364.31
IUPAC Name1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].C[NH+]1C=CN=C1
InChIInChI=1S/C18H34O2.C4H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-3-2-5-4-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-4H,1H3/b10-9-;
InChIKeyNCYWOOFXQRUUMK-KVVVOXFISA-N
XLogP3.79
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
cobalt(2+);(Z)-octadec-9-enoate
CID 20839514
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris(octadec-9-enoate);thulium(3+)
CID 173065522
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate?
The IUPAC name of 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate (CID 118385699) is 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate.
What is the SMILES notation for 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate?
The canonical SMILES for 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].C[NH+]1C=CN=C1.
What is the InChIKey of 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate?
The InChIKey is NCYWOOFXQRUUMK-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C4H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-3-2-5-4-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-4H,1H3/b10-9-;.
What are the key properties of 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate?
1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate has a molecular weight of 364.57 g/mol, XLogP of 3.79, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1H-imidazol-1-ium;(Z)-octadec-9-enoate is sourced from PubChem (CID 118385699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).