2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate

C44H85NO9S — CID 170849659

IUPAC2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC=CC(=O)OCC[N+](C)(CCO)CCOC(=O)C=CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C43H82NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h32-35,45H,4-31,36-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUWSSBVZMCBDJCZ-UHFFFAOYSA-M
MW804.23 g/mol
LogP10.68
Rot. Bonds39

About 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate

2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate (PubChem CID 170849659) has the molecular formula C44H85NO9S and a molecular weight of 804.23 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate
PubChem CID170849659
Molecular FormulaC44H85NO9S
Molecular Weight804.23 g/mol
Exact Mass803.59
IUPAC Name2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC=CC(=O)OCC[N+](C)(CCO)CCOC(=O)C=CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C43H82NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h32-35,45H,4-31,36-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUWSSBVZMCBDJCZ-UHFFFAOYSA-M
XLogP10.68
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.23
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate?
The IUPAC name of 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate (CID 170849659) is 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate.
What is the SMILES notation for 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate?
The canonical SMILES for 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCC=CC(=O)OCC[N+](C)(CCO)CCOC(=O)C=CCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate?
The InChIKey is UWSSBVZMCBDJCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H82NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h32-35,45H,4-31,36-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate?
2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate has a molecular weight of 804.23 g/mol, XLogP of 10.68, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-bis(2-octadec-2-enoyloxyethyl)azanium;methyl sulfate is sourced from PubChem (CID 170849659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).