(2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate

C27H50BrNO3S — CID 22493032

IUPAC(2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CC[N+](C)(C)Cc1ccccc1Br
InChIInChI=1S/C16H34O3S.C11H17BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-4-13(2,3)9-10-7-5-6-8-11(10)12/h2-16H2,1H3,(H,17,18,19);5-8H,4,9H2,1-3H3/q;+1/p-1
InChIKeyAFBLOEUGBJMARP-UHFFFAOYSA-M
MW548.67 g/mol
LogP8.06
Rot. Bonds18

About (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate

(2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate (PubChem CID 22493032) has the molecular formula C27H50BrNO3S and a molecular weight of 548.67 g/mol. Its IUPAC name is (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate.

Molecular Properties

Compound Name(2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate
PubChem CID22493032
Molecular FormulaC27H50BrNO3S
Molecular Weight548.67 g/mol
Exact Mass547.27
IUPAC Name(2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)[O-].CC[N+](C)(C)Cc1ccccc1Br
InChIInChI=1S/C16H34O3S.C11H17BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-4-13(2,3)9-10-7-5-6-8-11(10)12/h2-16H2,1H3,(H,17,18,19);5-8H,4,9H2,1-3H3/q;+1/p-1
InChIKeyAFBLOEUGBJMARP-UHFFFAOYSA-M
XLogP8.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 58.06
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 (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate?
The IUPAC name of (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate (CID 22493032) is (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate.
What is the SMILES notation for (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate?
The canonical SMILES for (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate is CCCCCCCCCCCCCCCCS(=O)(=O)[O-].CC[N+](C)(C)Cc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate?
The InChIKey is AFBLOEUGBJMARP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O3S.C11H17BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19;1-4-13(2,3)9-10-7-5-6-8-11(10)12/h2-16H2,1H3,(H,17,18,19);5-8H,4,9H2,1-3H3/q;+1/p-1.
What are the key properties of (2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate?
(2-bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate has a molecular weight of 548.67 g/mol, XLogP of 8.06, 18 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;hexadecane-1-sulfonate is sourced from PubChem (CID 22493032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).