ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate

C16H35NO5S — CID 159488918

IUPACethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+](C)(C)CCCCC(=O)CCC(C)C
InChIInChI=1S/C14H30NO.C2H6O4S/c1-6-15(4,5)12-8-7-9-14(16)11-10-13(2)3;1-2-6-7(3,4)5/h13H,6-12H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyQDDKNHATTFXGFC-UHFFFAOYSA-M
MW353.53 g/mol
LogP2.74
Rot. Bonds11

About ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate

ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate (PubChem CID 159488918) has the molecular formula C16H35NO5S and a molecular weight of 353.53 g/mol. Its IUPAC name is ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate
PubChem CID159488918
Molecular FormulaC16H35NO5S
Molecular Weight353.53 g/mol
Exact Mass353.22
IUPAC Nameethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+](C)(C)CCCCC(=O)CCC(C)C
InChIInChI=1S/C14H30NO.C2H6O4S/c1-6-15(4,5)12-8-7-9-14(16)11-10-13(2)3;1-2-6-7(3,4)5/h13H,6-12H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyQDDKNHATTFXGFC-UHFFFAOYSA-M
XLogP2.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
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

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CID 89422341
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ethyl sulfate;tetramethylphosphanium
CID 161050866
ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
CID 139032977
3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
CID 175020927
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate
CID 23070334
2-methyltetradecan-5-one
CID 19931308
1-bromo-7-methyloctan-4-one
CID 106798810
ethyl-dimethyl-(16-methylheptadecyl)azanium
CID 11965084
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate?
The IUPAC name of ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate (CID 159488918) is ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate.
What is the SMILES notation for ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate?
The canonical SMILES for ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate is CCOS(=O)(=O)[O-].CC[N+](C)(C)CCCCC(=O)CCC(C)C.
What is the InChIKey of ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate?
The InChIKey is QDDKNHATTFXGFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30NO.C2H6O4S/c1-6-15(4,5)12-8-7-9-14(16)11-10-13(2)3;1-2-6-7(3,4)5/h13H,6-12H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate?
ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate has a molecular weight of 353.53 g/mol, XLogP of 2.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate is sourced from PubChem (CID 159488918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).