benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate

C23H25NO3S — CID 23221594

IUPACbenzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate
SMILESC/[N+](=C\c1ccccc1)CCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18N.C7H8O3S/c1-17(14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14H,12-13H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-14+;
InChIKeyWWUFOVFVDQFRQQ-KLSJZZFUSA-M
MW395.52 g/mol
LogP3.89
Rot. Bonds5

About benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate

benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate (PubChem CID 23221594) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebenzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate
PubChem CID23221594
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Namebenzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate
SMILESC/[N+](=C\c1ccccc1)CCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18N.C7H8O3S/c1-17(14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14H,12-13H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-14+;
InChIKeyWWUFOVFVDQFRQQ-KLSJZZFUSA-M
XLogP3.89
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate (CID 23221594) is benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate is C/[N+](=C\c1ccccc1)CCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate?
The InChIKey is WWUFOVFVDQFRQQ-KLSJZZFUSA-M. The full InChI is InChI=1S/C16H18N.C7H8O3S/c1-17(14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14H,12-13H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-14+;.
What are the key properties of benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate?
benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate has a molecular weight of 395.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 23221594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).