ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate

C27H59N3O5S — CID 175037916

IUPACethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCN.O=S(=O)([O-])O
InChIInChI=1S/C25H50N2O.C2H7N.H2O4S/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;1-2-3;1-5(2,3)4/h13-14H,5-12,15-24H2,1-4H3;2-3H2,1H3;(H2,1,2,3,4)/b14-13-;;
InChIKeyZQVBMRJRPJZFQH-HLBFIJABSA-N
MW537.85 g/mol
LogP5.60
Rot. Bonds20

About ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate

ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate (PubChem CID 175037916) has the molecular formula C27H59N3O5S and a molecular weight of 537.85 g/mol. Its IUPAC name is ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate.

Molecular Properties

Compound Nameethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate
PubChem CID175037916
Molecular FormulaC27H59N3O5S
Molecular Weight537.85 g/mol
Exact Mass537.42
IUPAC Nameethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCN.O=S(=O)([O-])O
InChIInChI=1S/C25H50N2O.C2H7N.H2O4S/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;1-2-3;1-5(2,3)4/h13-14H,5-12,15-24H2,1-4H3;2-3H2,1H3;(H2,1,2,3,4)/b14-13-;;
InChIKeyZQVBMRJRPJZFQH-HLBFIJABSA-N
XLogP5.60
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 55.60
H-Bond Donors ≤ 53
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

3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
CID 175020927
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate?
The IUPAC name of ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate (CID 175037916) is ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate.
What is the SMILES notation for ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate?
The canonical SMILES for ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC.CCN.O=S(=O)([O-])O.
What is the InChIKey of ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate?
The InChIKey is ZQVBMRJRPJZFQH-HLBFIJABSA-N. The full InChI is InChI=1S/C25H50N2O.C2H7N.H2O4S/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;1-2-3;1-5(2,3)4/h13-14H,5-12,15-24H2,1-4H3;2-3H2,1H3;(H2,1,2,3,4)/b14-13-;;.
What are the key properties of ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate?
ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate has a molecular weight of 537.85 g/mol, XLogP of 5.60, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate is sourced from PubChem (CID 175037916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).