dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate

C35H59NO3S — CID 21125209

IUPACdimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H52N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(3,4)27(2)28-24-21-20-22-25-28;1-6-2-4-7(5-3-6)11(8,9)10/h20-22,24-25,27H,5-19,23,26H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDFURFEOWUFAWDI-UHFFFAOYSA-M
MW573.93 g/mol
LogP9.98
Rot. Bonds20

About dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate

dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate (PubChem CID 21125209) has the molecular formula C35H59NO3S and a molecular weight of 573.93 g/mol. Its IUPAC name is dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
PubChem CID21125209
Molecular FormulaC35H59NO3S
Molecular Weight573.93 g/mol
Exact Mass573.42
IUPAC Namedimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H52N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(3,4)27(2)28-24-21-20-22-25-28;1-6-2-4-7(5-3-6)11(8,9)10/h20-22,24-25,27H,5-19,23,26H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDFURFEOWUFAWDI-UHFFFAOYSA-M
XLogP9.98
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 59.98
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 dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate (CID 21125209) is dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate?
The InChIKey is DFURFEOWUFAWDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(3,4)27(2)28-24-21-20-22-25-28;1-6-2-4-7(5-3-6)11(8,9)10/h20-22,24-25,27H,5-19,23,26H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate?
dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate has a molecular weight of 573.93 g/mol, XLogP of 9.98, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 21125209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).