benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate

C17H20F3NO3S — CID 87126496

IUPACbenzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
SMILESCc1ccc([N+](C)(C)Cc2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H20N.CHF3O3S/c1-14-9-11-16(12-10-14)17(2,3)13-15-7-5-4-6-8-15;2-1(3,4)8(5,6)7/h4-12H,13H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyFQYUECKWWCBOSU-UHFFFAOYSA-M
MW375.41 g/mol
LogP3.81
Rot. Bonds3

About benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate

benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate (PubChem CID 87126496) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
PubChem CID87126496
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Namebenzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
SMILESCc1ccc([N+](C)(C)Cc2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H20N.CHF3O3S/c1-14-9-11-16(12-10-14)17(2,3)13-15-7-5-4-6-8-15;2-1(3,4)8(5,6)7/h4-12H,13H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyFQYUECKWWCBOSU-UHFFFAOYSA-M
XLogP3.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-phenylazanium;oxalic acid
CID 154975848
bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
CID 156696891
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
[4-[dimethyl-[(4-phenylphenyl)methyl]azaniumyl]phenyl]-dimethyl-[(4-phenylphenyl)methyl]azanium
CID 154623453
benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide
CID 158280151
dimethyl-[(4-methylphenyl)methyl]-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 142413098
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 21418855
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 139914348
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
dimethyl-[(4-methylphenyl)methyl]-[2-(trifluoromethyl)phenyl]azanium
CID 161071395
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71606876

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate?
The IUPAC name of benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate (CID 87126496) is benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate is Cc1ccc([N+](C)(C)Cc2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate?
The InChIKey is FQYUECKWWCBOSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N.CHF3O3S/c1-14-9-11-16(12-10-14)17(2,3)13-15-7-5-4-6-8-15;2-1(3,4)8(5,6)7/h4-12H,13H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate?
benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate has a molecular weight of 375.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87126496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).