(4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate

C24H28F3NO3SSe — CID 134874722

IUPAC(4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
SMILESC=CCC(/C([Se]C)=[N+](\CC=C)Cc1ccc(C)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H28NSe.CHF3O3S/c1-5-10-22(21-11-8-7-9-12-21)23(25-4)24(17-6-2)18-20-15-13-19(3)14-16-20;2-1(3,4)8(5,6)7/h5-9,11-16,22H,1-2,10,17-18H2,3-4H3;(H,5,6,7)/q+1;/p-1/b24-23-;
InChIKeyGQJLJRUIFCRDGF-DCXSSQDFSA-M
MW546.51 g/mol
LogP5.26
Rot. Bonds9

About (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate

(4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate (PubChem CID 134874722) has the molecular formula C24H28F3NO3SSe and a molecular weight of 546.51 g/mol. Its IUPAC name is (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
PubChem CID134874722
Molecular FormulaC24H28F3NO3SSe
Molecular Weight546.51 g/mol
Exact Mass547.09
IUPAC Name(4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
SMILESC=CCC(/C([Se]C)=[N+](\CC=C)Cc1ccc(C)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H28NSe.CHF3O3S/c1-5-10-22(21-11-8-7-9-12-21)23(25-4)24(17-6-2)18-20-15-13-19(3)14-16-20;2-1(3,4)8(5,6)7/h5-9,11-16,22H,1-2,10,17-18H2,3-4H3;(H,5,6,7)/q+1;/p-1/b24-23-;
InChIKeyGQJLJRUIFCRDGF-DCXSSQDFSA-M
XLogP5.26
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 55.26
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
N-(benzyl)-N-(2-phenylethyl)trifluoromethane-sulfonamide
CID 129756520
Methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874582
Methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 134874584
(1-Methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate
CID 134874658
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
1-[(8S,8aS)-8-phenyl-1,2,3,4,8,8a-hexahydronaphthalen-1-yl]-N-benzyl-N-methylmethanamine;trifluoromethanesulfonic acid
CID 22084161
Benzhydryl(trimethyl)azanium;trifluoromethanesulfonate
CID 23025274
N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 123506811

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The IUPAC name of (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate (CID 134874722) is (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate is C=CCC(/C([Se]C)=[N+](\CC=C)Cc1ccc(C)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The InChIKey is GQJLJRUIFCRDGF-DCXSSQDFSA-M. The full InChI is InChI=1S/C23H28NSe.CHF3O3S/c1-5-10-22(21-11-8-7-9-12-21)23(25-4)24(17-6-2)18-20-15-13-19(3)14-16-20;2-1(3,4)8(5,6)7/h5-9,11-16,22H,1-2,10,17-18H2,3-4H3;(H,5,6,7)/q+1;/p-1/b24-23-;.
What are the key properties of (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
(4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate has a molecular weight of 546.51 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 134874722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).