ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate

C17H42N2O8S2 — CID 89422341

IUPACethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CCOS(=O)(=O)[O-].CC[N+](C)(C)CCCCC[N+](C)(C)CC
InChIInChI=1S/C13H32N2.2C2H6O4S/c1-7-14(3,4)12-10-9-11-13-15(5,6)8-2;2*1-2-6-7(3,4)5/h7-13H2,1-6H3;2*2H2,1H3,(H,3,4,5)/q+2;;/p-2
InChIKeySUGQOBPDRGRZKZ-UHFFFAOYSA-L
MW466.66 g/mol
LogP1.32
Rot. Bonds12

About ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate

ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate (PubChem CID 89422341) has the molecular formula C17H42N2O8S2 and a molecular weight of 466.66 g/mol. Its IUPAC name is ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
PubChem CID89422341
Molecular FormulaC17H42N2O8S2
Molecular Weight466.66 g/mol
Exact Mass466.24
IUPAC Nameethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CCOS(=O)(=O)[O-].CC[N+](C)(C)CCCCC[N+](C)(C)CC
InChIInChI=1S/C13H32N2.2C2H6O4S/c1-7-14(3,4)12-10-9-11-13-15(5,6)8-2;2*1-2-6-7(3,4)5/h7-13H2,1-6H3;2*2H2,1H3,(H,3,4,5)/q+2;;/p-2
InChIKeySUGQOBPDRGRZKZ-UHFFFAOYSA-L
XLogP1.32
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate
CID 159488918
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CID 158020209
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
bis(ethyl-dimethyl-propylazanium);ethyl sulfate;[(Z)-octadec-9-enyl]azanide
CID 171482762
ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
CID 139032977
ethyl sulfate;thulium(3+)
CID 25022214
cadmium(2+);ethyl sulfate
CID 57361489
dysprosium(3+);ethyl sulfate
CID 57346753
ethyl sulfate;yttrium(3+)
CID 57361497
3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
CID 175020927
ethyl-[4-[ethyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 25995

Frequently Asked Questions

What is the IUPAC name of ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate?
The IUPAC name of ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate (CID 89422341) is ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate.
What is the SMILES notation for ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate?
The canonical SMILES for ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate is CCOS(=O)(=O)[O-].CCOS(=O)(=O)[O-].CC[N+](C)(C)CCCCC[N+](C)(C)CC.
What is the InChIKey of ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate?
The InChIKey is SUGQOBPDRGRZKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H32N2.2C2H6O4S/c1-7-14(3,4)12-10-9-11-13-15(5,6)8-2;2*1-2-6-7(3,4)5/h7-13H2,1-6H3;2*2H2,1H3,(H,3,4,5)/q+2;;/p-2.
What are the key properties of ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate?
ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate has a molecular weight of 466.66 g/mol, XLogP of 1.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate is sourced from PubChem (CID 89422341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).