ethenesulfonate;hexadecyl(trimethyl)azanium

C21H45NO3S — CID 87828162

IUPACethenesulfonate;hexadecyl(trimethyl)azanium
SMILESC=CS(=O)(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C19H42N.C2H4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-6(3,4)5/h5-19H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyUQPXAQNLBPNOPA-UHFFFAOYSA-M
MW391.66 g/mol
LogP5.85
Rot. Bonds16

About ethenesulfonate;hexadecyl(trimethyl)azanium

ethenesulfonate;hexadecyl(trimethyl)azanium (PubChem CID 87828162) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is ethenesulfonate;hexadecyl(trimethyl)azanium.

Molecular Properties

Compound Nameethenesulfonate;hexadecyl(trimethyl)azanium
PubChem CID87828162
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Nameethenesulfonate;hexadecyl(trimethyl)azanium
SMILESC=CS(=O)(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C19H42N.C2H4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-6(3,4)5/h5-19H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyUQPXAQNLBPNOPA-UHFFFAOYSA-M
XLogP5.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of ethenesulfonate;hexadecyl(trimethyl)azanium?
The IUPAC name of ethenesulfonate;hexadecyl(trimethyl)azanium (CID 87828162) is ethenesulfonate;hexadecyl(trimethyl)azanium.
What is the SMILES notation for ethenesulfonate;hexadecyl(trimethyl)azanium?
The canonical SMILES for ethenesulfonate;hexadecyl(trimethyl)azanium is C=CS(=O)(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of ethenesulfonate;hexadecyl(trimethyl)azanium?
The InChIKey is UQPXAQNLBPNOPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C2H4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-6(3,4)5/h5-19H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethenesulfonate;hexadecyl(trimethyl)azanium?
ethenesulfonate;hexadecyl(trimethyl)azanium has a molecular weight of 391.66 g/mol, XLogP of 5.85, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonate;hexadecyl(trimethyl)azanium is sourced from PubChem (CID 87828162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).