dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride

C18H40ClNO4S — CID 88632022

IUPACdimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)C(C)OS(=O)(=O)O.[Cl-]
InChIInChI=1S/C18H39NO4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(3,4)18(2)23-24(20,21)22;/h18H,5-17H2,1-4H3;1H
InChIKeySTEPRURVNDSDSF-UHFFFAOYSA-N
MW402.04 g/mol
LogP1.93
Rot. Bonds16

About dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride

dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride (PubChem CID 88632022) has the molecular formula C18H40ClNO4S and a molecular weight of 402.04 g/mol. Its IUPAC name is dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride.

Molecular Properties

Compound Namedimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride
PubChem CID88632022
Molecular FormulaC18H40ClNO4S
Molecular Weight402.04 g/mol
Exact Mass401.24
IUPAC Namedimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)C(C)OS(=O)(=O)O.[Cl-]
InChIInChI=1S/C18H39NO4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(3,4)18(2)23-24(20,21)22;/h18H,5-17H2,1-4H3;1H
InChIKeySTEPRURVNDSDSF-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium
CID 19594164
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
CID 87530867
dimethyl-octyl-propan-2-ylazanium chloride
CID 162517722
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
decyl-[1-[dodecyl(dimethyl)azaniumyl]-3-sulfopropyl]-dimethylazanium
CID 91278140
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-tetradecylazanium
CID 175070696
dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 166790157
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734

Frequently Asked Questions

What is the IUPAC name of dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride?
The IUPAC name of dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride (CID 88632022) is dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride.
What is the SMILES notation for dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride?
The canonical SMILES for dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](C)(C)C(C)OS(=O)(=O)O.[Cl-].
What is the InChIKey of dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride?
The InChIKey is STEPRURVNDSDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO4S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(3,4)18(2)23-24(20,21)22;/h18H,5-17H2,1-4H3;1H.
What are the key properties of dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride?
dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride has a molecular weight of 402.04 g/mol, XLogP of 1.93, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1-sulfooxyethyl)-tetradecylazanium chloride is sourced from PubChem (CID 88632022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).