dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate

C45H87NO8S — CID 91864477

IUPACdimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)C[N+](C)(C)C[C@H](C)OC(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C44H84NO4.CH4O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46)48-41(3)39-45(5,6)40-42(4)49-44(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-5-6(2,3)4/h21-24,41-42H,7-20,25-40H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b23-21-,24-22-;/t41-,42+;
InChIKeyCECUQQKWMXGFQV-FMDBRRIVSA-M
MW802.26 g/mol
LogP12.09
Rot. Bonds37

About dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate

dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate (PubChem CID 91864477) has the molecular formula C45H87NO8S and a molecular weight of 802.26 g/mol. Its IUPAC name is dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate
PubChem CID91864477
Molecular FormulaC45H87NO8S
Molecular Weight802.26 g/mol
Exact Mass801.62
IUPAC Namedimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)C[N+](C)(C)C[C@H](C)OC(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C44H84NO4.CH4O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46)48-41(3)39-45(5,6)40-42(4)49-44(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-5-6(2,3)4/h21-24,41-42H,7-20,25-40H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b23-21-,24-22-;/t41-,42+;
InChIKeyCECUQQKWMXGFQV-FMDBRRIVSA-M
XLogP12.09
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.26
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate?
The IUPAC name of dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate (CID 91864477) is dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate.
What is the SMILES notation for dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate?
The canonical SMILES for dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)C[N+](C)(C)C[C@H](C)OC(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate?
The InChIKey is CECUQQKWMXGFQV-FMDBRRIVSA-M. The full InChI is InChI=1S/C44H84NO4.CH4O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46)48-41(3)39-45(5,6)40-42(4)49-44(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-5-6(2,3)4/h21-24,41-42H,7-20,25-40H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b23-21-,24-22-;/t41-,42+;.
What are the key properties of dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate?
dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate has a molecular weight of 802.26 g/mol, XLogP of 12.09, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2S)-2-[(Z)-octadec-9-enoyl]oxypropyl]-[(2R)-2-[(Z)-octadec-9-enoyl]oxypropyl]azanium;methyl sulfate is sourced from PubChem (CID 91864477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).