1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate

C41H76N2O6S — CID 173381241

IUPAC1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1=[N+](C)CCN1C(=O)CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C40H73N2O2.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)40-41(3)36-37-42(40)39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21H,4-17,22-37H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKTQREYNQVUDFKI-UHFFFAOYSA-M
MW725.13 g/mol
LogP10.61
Rot. Bonds32

About 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate

1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate (PubChem CID 173381241) has the molecular formula C41H76N2O6S and a molecular weight of 725.13 g/mol. Its IUPAC name is 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate.

Molecular Properties

Compound Name1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate
PubChem CID173381241
Molecular FormulaC41H76N2O6S
Molecular Weight725.13 g/mol
Exact Mass724.54
IUPAC Name1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1=[N+](C)CCN1C(=O)CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C40H73N2O2.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)40-41(3)36-37-42(40)39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21H,4-17,22-37H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKTQREYNQVUDFKI-UHFFFAOYSA-M
XLogP10.61
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.13
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-methyl-2-octadecyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]octadecanamide;methyl sulfate
CID 88513295
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate
CID 5475225
azanium [(Z)-2-oxononadec-10-enyl] sulfate
CID 141405740
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
sodium hexadec-9-enoyl sulfate
CID 173151539
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(E)-dotriacont-23-en-2-one
CID 5365248

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate?
The IUPAC name of 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate (CID 173381241) is 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate.
What is the SMILES notation for 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate?
The canonical SMILES for 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate is CCCCCCCCC=CCCCCCCCC(=O)C1=[N+](C)CCN1C(=O)CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate?
The InChIKey is KTQREYNQVUDFKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H73N2O2.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)40-41(3)36-37-42(40)39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21H,4-17,22-37H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate?
1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate has a molecular weight of 725.13 g/mol, XLogP of 10.61, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate is sourced from PubChem (CID 173381241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).