dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate

C35H59NO3S — CID 141444540

IUPACdimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCc1ccccc1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C28H52N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;8-11(9,10)6-7-4-2-1-3-5-7/h19-21,23-24H,4-18,22,25-27H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeySZECJHCJJVAXPW-UHFFFAOYSA-M
MW573.93 g/mol
LogP9.30
Rot. Bonds22

About dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate

dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate (PubChem CID 141444540) has the molecular formula C35H59NO3S and a molecular weight of 573.93 g/mol. Its IUPAC name is dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate.

Molecular Properties

Compound Namedimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
PubChem CID141444540
Molecular FormulaC35H59NO3S
Molecular Weight573.93 g/mol
Exact Mass573.42
IUPAC Namedimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCc1ccccc1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C28H52N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;8-11(9,10)6-7-4-2-1-3-5-7/h19-21,23-24H,4-18,22,25-27H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeySZECJHCJJVAXPW-UHFFFAOYSA-M
XLogP9.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 59.30
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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Related Compounds

hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate
CID 87775683
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
disodium;undecylbenzene;sulfate
CID 159605897
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
dimethyl-(2-phenylethyl)-propylazanium
CID 102214830
didecyl(dimethyl)azanium sulfate
CID 21195390
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate
CID 18702865
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate?
The IUPAC name of dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate (CID 141444540) is dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate.
What is the SMILES notation for dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate?
The canonical SMILES for dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCc1ccccc1.O=S(=O)([O-])Cc1ccccc1.
What is the InChIKey of dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate?
The InChIKey is SZECJHCJJVAXPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;8-11(9,10)6-7-4-2-1-3-5-7/h19-21,23-24H,4-18,22,25-27H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate?
dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate has a molecular weight of 573.93 g/mol, XLogP of 9.30, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate is sourced from PubChem (CID 141444540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).