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

C24H51NO5S — CID 139978483

IUPAC3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCO.COS(=O)(=O)[O-]
InChIInChI=1S/C23H48NO.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-25;1-5-6(2,3)4/h11-12,25H,4-10,13-23H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b12-11-;
InChIKeyIANPANDYCQCHOD-AFEZEDKISA-M
MW465.74 g/mol
LogP5.58
Rot. Bonds20

About 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate

3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate (PubChem CID 139978483) has the molecular formula C24H51NO5S and a molecular weight of 465.74 g/mol. Its IUPAC name is 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate.

Molecular Properties

Compound Name3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
PubChem CID139978483
Molecular FormulaC24H51NO5S
Molecular Weight465.74 g/mol
Exact Mass465.35
IUPAC Name3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCO.COS(=O)(=O)[O-]
InChIInChI=1S/C23H48NO.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-25;1-5-6(2,3)4/h11-12,25H,4-10,13-23H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b12-11-;
InChIKeyIANPANDYCQCHOD-AFEZEDKISA-M
XLogP5.58
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.74
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
dimethyl-bis(octadec-9-enyl)azanium hydroxide
CID 173237663
3-hydroxypropyl-dimethyl-octylazanium
CID 139953479
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
didecyl(dimethyl)azanium sulfate
CID 21195390
chloro sulfate;dimethyl(dioctadecyl)azanium
CID 178077775
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The IUPAC name of 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate (CID 139978483) is 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate.
What is the SMILES notation for 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The canonical SMILES for 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCO.COS(=O)(=O)[O-].
What is the InChIKey of 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
The InChIKey is IANPANDYCQCHOD-AFEZEDKISA-M. The full InChI is InChI=1S/C23H48NO.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-25;1-5-6(2,3)4/h11-12,25H,4-10,13-23H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b12-11-;.
What are the key properties of 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate?
3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate has a molecular weight of 465.74 g/mol, XLogP of 5.58, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate is sourced from PubChem (CID 139978483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).