2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate

C22H40BrNO3S — CID 139955849

IUPAC2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](C)(CCBr)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H33BrN.C7H8O3S/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBSEVBTKEBCFACI-UHFFFAOYSA-M
MW478.54 g/mol
LogP5.89
Rot. Bonds13

About 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate

2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate (PubChem CID 139955849) has the molecular formula C22H40BrNO3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
PubChem CID139955849
Molecular FormulaC22H40BrNO3S
Molecular Weight478.54 g/mol
Exact Mass477.19
IUPAC Name2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](C)(CCBr)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H33BrN.C7H8O3S/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBSEVBTKEBCFACI-UHFFFAOYSA-M
XLogP5.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate (CID 139955849) is 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate is CCCCCC[N+](C)(CCBr)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate?
The InChIKey is BSEVBTKEBCFACI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33BrN.C7H8O3S/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate?
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate has a molecular weight of 478.54 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139955849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).