(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate

C18H24BrNO3S — CID 6100

IUPAC(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate
SMILESCC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKVWNWTZZBKCOPM-UHFFFAOYSA-M
MW414.37 g/mol
LogP3.94
Rot. Bonds4

About (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate

(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 6100) has the molecular formula C18H24BrNO3S and a molecular weight of 414.37 g/mol. Its IUPAC name is (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate
PubChem CID6100
Molecular FormulaC18H24BrNO3S
Molecular Weight414.37 g/mol
Exact Mass413.07
IUPAC Name(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate
SMILESCC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKVWNWTZZBKCOPM-UHFFFAOYSA-M
XLogP3.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate (CID 6100) is (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate is CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is KVWNWTZZBKCOPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate?
(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 414.37 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 6100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).