ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate

C25H54N2O6S — CID 139032977

IUPACethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCC(O)C(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C23H48N2O2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-22(26)23(27)24-20-18-21-25(3,4)6-2;1-2-6-7(3,4)5/h22,26H,5-21H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyRXTCZNWPYDRPMF-UHFFFAOYSA-N
MW510.78 g/mol
LogP4.52
Rot. Bonds21

About ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate

ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate (PubChem CID 139032977) has the molecular formula C25H54N2O6S and a molecular weight of 510.78 g/mol. Its IUPAC name is ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
PubChem CID139032977
Molecular FormulaC25H54N2O6S
Molecular Weight510.78 g/mol
Exact Mass510.37
IUPAC Nameethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCC(O)C(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C23H48N2O2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-22(26)23(27)24-20-18-21-25(3,4)6-2;1-2-6-7(3,4)5/h22,26H,5-21H2,1-4H3;2H2,1H3,(H,3,4,5)
InChIKeyRXTCZNWPYDRPMF-UHFFFAOYSA-N
XLogP4.52
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.78
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
CID 89422341
ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
CID 139595653
ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate
CID 159488918
methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate
CID 129411650
ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
ethyl-methyl-propyl-undecylazanium;ethyl sulfate
CID 158020209
N-[2-[ethyl-[2-(2-hydroxydodecanoylamino)ethyl]amino]ethyl]-2-hydroxydodecanamide
CID 146654101
dodecyl-ethyl-dimethylazanium;methanesulfonic acid
CID 87724332
ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate
CID 175124399
ethyl sulfate;hexadecan-2-ylazanium
CID 18691740

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate?
The IUPAC name of ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate (CID 139032977) is ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate.
What is the SMILES notation for ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate?
The canonical SMILES for ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate is CCCCCCCCCCCCCCC(O)C(=O)NCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate?
The InChIKey is RXTCZNWPYDRPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O2.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-22(26)23(27)24-20-18-21-25(3,4)6-2;1-2-6-7(3,4)5/h22,26H,5-21H2,1-4H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate?
ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate has a molecular weight of 510.78 g/mol, XLogP of 4.52, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate is sourced from PubChem (CID 139032977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).