3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate

C31H64N2O5S — CID 175020927

IUPAC3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C29H58N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2;1-2-6-7(3,4)5/h13-14H,5-12,15-28H2,1-4H3;2H2,1H3,(H,3,4,5)/b14-13-;
InChIKeyAAHKXBXUXXZWQQ-HPWRNOGASA-N
MW576.93 g/mol
LogP7.67
Rot. Bonds26

About 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate

3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate (PubChem CID 175020927) has the molecular formula C31H64N2O5S and a molecular weight of 576.93 g/mol. Its IUPAC name is 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate.

Molecular Properties

Compound Name3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
PubChem CID175020927
Molecular FormulaC31H64N2O5S
Molecular Weight576.93 g/mol
Exact Mass576.45
IUPAC Name3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C29H58N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2;1-2-6-7(3,4)5/h13-14H,5-12,15-28H2,1-4H3;2H2,1H3,(H,3,4,5)/b14-13-;
InChIKeyAAHKXBXUXXZWQQ-HPWRNOGASA-N
XLogP7.67
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.93
LogP ≤ 57.67
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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Related Compounds

ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
CID 139595653
ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate
CID 175037916
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
CID 139032977
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide
CID 171482762
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
CID 53340482
dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride
CID 173166751
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate?
The IUPAC name of 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate (CID 175020927) is 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate.
What is the SMILES notation for 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate?
The canonical SMILES for 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate?
The InChIKey is AAHKXBXUXXZWQQ-HPWRNOGASA-N. The full InChI is InChI=1S/C29H58N2O.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2;1-2-6-7(3,4)5/h13-14H,5-12,15-28H2,1-4H3;2H2,1H3,(H,3,4,5)/b14-13-;.
What are the key properties of 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate?
3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate has a molecular weight of 576.93 g/mol, XLogP of 7.67, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate is sourced from PubChem (CID 175020927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).