dodecyl(trimethyl)azanium;4-methylbenzenesulfonate

C22H41NO3S — CID 22993115

IUPACdodecyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H34N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-15H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLZHIDNDUHUIYKG-UHFFFAOYSA-M
MW399.64 g/mol
LogP5.51
Rot. Bonds12

About dodecyl(trimethyl)azanium;4-methylbenzenesulfonate

dodecyl(trimethyl)azanium;4-methylbenzenesulfonate (PubChem CID 22993115) has the molecular formula C22H41NO3S and a molecular weight of 399.64 g/mol. Its IUPAC name is dodecyl(trimethyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedodecyl(trimethyl)azanium;4-methylbenzenesulfonate
PubChem CID22993115
Molecular FormulaC22H41NO3S
Molecular Weight399.64 g/mol
Exact Mass399.28
IUPAC Namedodecyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H34N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-15H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLZHIDNDUHUIYKG-UHFFFAOYSA-M
XLogP5.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 55.51
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 dodecyl(trimethyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of dodecyl(trimethyl)azanium;4-methylbenzenesulfonate (CID 22993115) is dodecyl(trimethyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for dodecyl(trimethyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for dodecyl(trimethyl)azanium;4-methylbenzenesulfonate is CCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dodecyl(trimethyl)azanium;4-methylbenzenesulfonate?
The InChIKey is LZHIDNDUHUIYKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-15H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dodecyl(trimethyl)azanium;4-methylbenzenesulfonate?
dodecyl(trimethyl)azanium;4-methylbenzenesulfonate has a molecular weight of 399.64 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(trimethyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 22993115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).