ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate

C27H54N2O5S — CID 71587374

IUPACethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C25H48N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26-23-21-24-27(3,4)6-2;1-2-6-7(3,4)5/h10-11,13-14H,5-9,12,15-24H2,1-4H3;2H2,1H3,(H,3,4,5)/b11-10-,14-13-;
InChIKeyXMEADQFYVQOZAW-LYJODMERSA-N
MW518.81 g/mol
LogP5.89
Rot. Bonds21

About ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate

ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate (PubChem CID 71587374) has the molecular formula C27H54N2O5S and a molecular weight of 518.81 g/mol. Its IUPAC name is ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate
PubChem CID71587374
Molecular FormulaC27H54N2O5S
Molecular Weight518.81 g/mol
Exact Mass518.38
IUPAC Nameethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C25H48N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26-23-21-24-27(3,4)6-2;1-2-6-7(3,4)5/h10-11,13-14H,5-9,12,15-24H2,1-4H3;2H2,1H3,(H,3,4,5)/b11-10-,14-13-;
InChIKeyXMEADQFYVQOZAW-LYJODMERSA-N
XLogP5.89
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.81
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate?
The IUPAC name of ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate (CID 71587374) is ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate.
What is the SMILES notation for ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate?
The canonical SMILES for ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate?
The InChIKey is XMEADQFYVQOZAW-LYJODMERSA-N. The full InChI is InChI=1S/C25H48N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26-23-21-24-27(3,4)6-2;1-2-6-7(3,4)5/h10-11,13-14H,5-9,12,15-24H2,1-4H3;2H2,1H3,(H,3,4,5)/b11-10-,14-13-;.
What are the key properties of ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate?
ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate has a molecular weight of 518.81 g/mol, XLogP of 5.89, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium;ethyl sulfate is sourced from PubChem (CID 71587374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).