dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate

C39H79NO4S — CID 87485636

IUPACdimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C38H76N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h19-22H,5-18,23-38H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b21-19-,22-20-;
InChIKeyAZGCHDONWDRLJE-JDVCJPALSA-M
MW658.13 g/mol
LogP12.23
Rot. Bonds33

About dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate

dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate (PubChem CID 87485636) has the molecular formula C39H79NO4S and a molecular weight of 658.13 g/mol. Its IUPAC name is dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
PubChem CID87485636
Molecular FormulaC39H79NO4S
Molecular Weight658.13 g/mol
Exact Mass657.57
IUPAC Namedimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C38H76N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h19-22H,5-18,23-38H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b21-19-,22-20-;
InChIKeyAZGCHDONWDRLJE-JDVCJPALSA-M
XLogP12.23
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.13
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 139978483
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
dimethyl-bis(octadec-9-enyl)azanium hydroxide
CID 173237663
didecyl(dimethyl)azanium sulfate
CID 21195390
chloro sulfate;dimethyl(dioctadecyl)azanium
CID 178077775
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium
CID 88625479
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
CID 139678890
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
ethyl-dimethyl-octadec-9-enylazanium bromide
CID 22958
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The IUPAC name of dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate (CID 87485636) is dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate.
What is the SMILES notation for dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The canonical SMILES for dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The InChIKey is AZGCHDONWDRLJE-JDVCJPALSA-M. The full InChI is InChI=1S/C38H76N.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h19-22H,5-18,23-38H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b21-19-,22-20-;.
What are the key properties of dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate?
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate has a molecular weight of 658.13 g/mol, XLogP of 12.23, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate is sourced from PubChem (CID 87485636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).