methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate

C22H26F3NO3SSe — CID 134874584

IUPACmethyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
SMILESC=CCC(/C([Se]C)=[N+](\C)Cc1ccc(C)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H26NSe.CHF3O3S/c1-5-9-20(19-10-7-6-8-11-19)21(23-4)22(3)16-18-14-12-17(2)13-15-18;2-1(3,4)8(5,6)7/h5-8,10-15,20H,1,9,16H2,2-4H3;(H,5,6,7)/q+1;/p-1/b22-21-;
InChIKeyAQOLVWUSKRIJDL-SVXKRPBISA-M
MW520.48 g/mol
LogP4.70
Rot. Bonds7

About methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate

methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate (PubChem CID 134874584) has the molecular formula C22H26F3NO3SSe and a molecular weight of 520.48 g/mol. Its IUPAC name is methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
PubChem CID134874584
Molecular FormulaC22H26F3NO3SSe
Molecular Weight520.48 g/mol
Exact Mass521.08
IUPAC Namemethyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
SMILESC=CCC(/C([Se]C)=[N+](\C)Cc1ccc(C)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H26NSe.CHF3O3S/c1-5-9-20(19-10-7-6-8-11-19)21(23-4)22(3)16-18-14-12-17(2)13-15-18;2-1(3,4)8(5,6)7/h5-8,10-15,20H,1,9,16H2,2-4H3;(H,5,6,7)/q+1;/p-1/b22-21-;
InChIKeyAQOLVWUSKRIJDL-SVXKRPBISA-M
XLogP4.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N,N-trimethyl-1-(4-(t-butyl)phenyl)methanaminium trifluoromethanesulfonate
CID 164576987
(4-Methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 12144146
Methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874582
(1-Methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate
CID 134874658
(4-Methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874722
Benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate
CID 135005414
[2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate
CID 139265132
1-([1,1'-biphenyl]-4-yl)-N,N,N-trimethylethan-1-aminium trifluoromethanesulfonate
CID 139267291
Benzhydryl(trimethyl)azanium;trifluoromethanesulfonate
CID 23025274
N-benzyl-1,1,1-trifluoro-N-[(E)-3-phenylbut-2-enyl]methanesulfonamide
CID 138550958
N-benzyl-1,1,1-trifluoro-N-(3-phenylbut-2-enyl)methanesulfonamide
CID 138550960
N-benzyl-N-[(E)-3-(3,4-dimethylphenyl)prop-2-enyl]-1,1,1-trifluoromethanesulfonamide
CID 160185187

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The IUPAC name of methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate (CID 134874584) is methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The canonical SMILES for methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate is C=CCC(/C([Se]C)=[N+](\C)Cc1ccc(C)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The InChIKey is AQOLVWUSKRIJDL-SVXKRPBISA-M. The full InChI is InChI=1S/C21H26NSe.CHF3O3S/c1-5-9-20(19-10-7-6-8-11-19)21(23-4)22(3)16-18-14-12-17(2)13-15-18;2-1(3,4)8(5,6)7/h5-8,10-15,20H,1,9,16H2,2-4H3;(H,5,6,7)/q+1;/p-1/b22-21-;.
What are the key properties of methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate has a molecular weight of 520.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 134874584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).