ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate

C27H60N2O4S — CID 88744469

IUPACethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate
SMILESCCC(CCCCCCCCCCCCC(C)C)[N+](C)(CC)CCCNC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C25H55N2.C2H6O4S/c1-7-25(27(6,8-2)23-19-22-26-5)21-18-16-14-12-10-9-11-13-15-17-20-24(3)4;1-2-6-7(3,4)5/h24-26H,7-23H2,1-6H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyVEPIYCXQNUPQNL-UHFFFAOYSA-M
MW508.85 g/mol
LogP6.66
Rot. Bonds22

About ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate

ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate (PubChem CID 88744469) has the molecular formula C27H60N2O4S and a molecular weight of 508.85 g/mol. Its IUPAC name is ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate
PubChem CID88744469
Molecular FormulaC27H60N2O4S
Molecular Weight508.85 g/mol
Exact Mass508.43
IUPAC Nameethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate
SMILESCCC(CCCCCCCCCCCCC(C)C)[N+](C)(CC)CCCNC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C25H55N2.C2H6O4S/c1-7-25(27(6,8-2)23-19-22-26-5)21-18-16-14-12-10-9-11-13-15-17-20-24(3)4;1-2-6-7(3,4)5/h24-26H,7-23H2,1-6H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyVEPIYCXQNUPQNL-UHFFFAOYSA-M
XLogP6.66
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine
CID 170842792
Ethyl-dimethyl-[3-(octadecylamino)propyl]azanium;ethyl sulfate
CID 23165745
3-(Dodecylamino)propyl-ethyl-dimethylazanium;ethyl sulfate
CID 23165749
Dimethyl(16-methylheptadecyl)azanium;methyl sulfate
CID 87327346
[1-(2-Aminoethyl)cyclododecyl]-trimethylazanium;methyl sulfate
CID 87996020
Diethyl(2-hexadecyloctadecyl)azanium;methyl sulfate
CID 139716919
Dimethyl(13-methylpentacosan-13-yl)azanium;ethyl sulfate
CID 140331625
Ethyl sulfate;1-methyl-3-octylpiperidin-1-ium
CID 156087342
Ethyl sulfate;1-hexadecyl-3-methylpiperidin-1-ium
CID 156087429
2,3-Dimethyl-1-octylpyrrolidin-1-ium;ethyl sulfate
CID 156087490
2,3-Dimethyl-1-octylpiperidin-1-ium;ethyl sulfate
CID 156087495
Ethyl sulfate;3-methyl-1-tetradecylpiperidin-1-ium
CID 156087668

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate?
The IUPAC name of ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate (CID 88744469) is ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate.
What is the SMILES notation for ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate?
The canonical SMILES for ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate is CCC(CCCCCCCCCCCCC(C)C)[N+](C)(CC)CCCNC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate?
The InChIKey is VEPIYCXQNUPQNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H55N2.C2H6O4S/c1-7-25(27(6,8-2)23-19-22-26-5)21-18-16-14-12-10-9-11-13-15-17-20-24(3)4;1-2-6-7(3,4)5/h24-26H,7-23H2,1-6H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate?
ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate has a molecular weight of 508.85 g/mol, XLogP of 6.66, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-[3-(methylamino)propyl]-(16-methylheptadecan-3-yl)azanium;ethyl sulfate is sourced from PubChem (CID 88744469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).