[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate

C24H49NO5S — CID 87353753

IUPAC[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCC/C=C/CCCCCCCCOS(C)(=O)=O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H38O3S.C5H11NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21;1-6(2,3)4-5(7)8/h10-11H,3-9,12-19H2,1-2H3;4H2,1-3H3/b11-10+;
InChIKeyTYDOLGMEZVNJCS-ASTDGNLGSA-N
MW463.73 g/mol
LogP4.44
Rot. Bonds19

About [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate

[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate (PubChem CID 87353753) has the molecular formula C24H49NO5S and a molecular weight of 463.73 g/mol. Its IUPAC name is [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate
PubChem CID87353753
Molecular FormulaC24H49NO5S
Molecular Weight463.73 g/mol
Exact Mass463.33
IUPAC Name[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCC/C=C/CCCCCCCCOS(C)(=O)=O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H38O3S.C5H11NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21;1-6(2,3)4-5(7)8/h10-11H,3-9,12-19H2,1-2H3;4H2,1-3H3/b11-10+;
InChIKeyTYDOLGMEZVNJCS-ASTDGNLGSA-N
XLogP4.44
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.73
LogP ≤ 54.44
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

Analyze [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
dec-4-enyl methanesulfonate
CID 123139134
2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
CID 118057476
[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate
CID 121330829
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
[(Z)-octadec-9-enyl] hydroxymethanesulfonate
CID 174791093
methane;pentyl methanesulfonate
CID 158804088
tetradec-9-enyl hydrogen sulfate
CID 123445931
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
lithium (Z)-octadec-9-enoate
CID 23673654

Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate?
The IUPAC name of [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate (CID 87353753) is [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate?
The canonical SMILES for [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate is CCCCCCCC/C=C/CCCCCCCCOS(C)(=O)=O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate?
The InChIKey is TYDOLGMEZVNJCS-ASTDGNLGSA-N. The full InChI is InChI=1S/C19H38O3S.C5H11NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23(2,20)21;1-6(2,3)4-5(7)8/h10-11H,3-9,12-19H2,1-2H3;4H2,1-3H3/b11-10+;.
What are the key properties of [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate?
[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate has a molecular weight of 463.73 g/mol, XLogP of 4.44, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 87353753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).