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

C17H22F3NO3SSe — CID 134874582

IUPACmethyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
SMILESC=CCC(/C([Se]C)=[N+](\C)CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H22NSe.CHF3O3S/c1-5-10-15(14-11-8-7-9-12-14)16(18-4)17(3)13-6-2;2-1(3,4)8(5,6)7/h5-9,11-12,15H,1-2,10,13H2,3-4H3;(H,5,6,7)/q+1;/p-1/b17-16-;
InChIKeyFUKVEBAWKOVDPC-XYJRJTJESA-M
MW456.39 g/mol
LogP3.38
Rot. Bonds7

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

methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate (PubChem CID 134874582) has the molecular formula C17H22F3NO3SSe and a molecular weight of 456.39 g/mol. Its IUPAC name is methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
PubChem CID134874582
Molecular FormulaC17H22F3NO3SSe
Molecular Weight456.39 g/mol
Exact Mass457.04
IUPAC Namemethyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
SMILESC=CCC(/C([Se]C)=[N+](\C)CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H22NSe.CHF3O3S/c1-5-10-15(14-11-8-7-9-12-14)16(18-4)17(3)13-6-2;2-1(3,4)8(5,6)7/h5-9,11-12,15H,1-2,10,13H2,3-4H3;(H,5,6,7)/q+1;/p-1/b17-16-;
InChIKeyFUKVEBAWKOVDPC-XYJRJTJESA-M
XLogP3.38
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 53.38
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

Dimethyl-[methylselanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 176426508
Dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 11418990
[(2-Tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 11845716
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
Methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 134874718
(1-Methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874720
(4-Methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874722
Benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 134923938
(2,3-Diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate
CID 134925077
Dimethyl(1-phenylethylidene)azanium;trifluoromethanesulfonate
CID 134988876
Benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
CID 135005659

Frequently Asked Questions

What is the IUPAC name of methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The IUPAC name of methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate (CID 134874582) is methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The canonical SMILES for methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate is C=CCC(/C([Se]C)=[N+](\C)CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The InChIKey is FUKVEBAWKOVDPC-XYJRJTJESA-M. The full InChI is InChI=1S/C16H22NSe.CHF3O3S/c1-5-10-15(14-11-8-7-9-12-14)16(18-4)17(3)13-6-2;2-1(3,4)8(5,6)7/h5-9,11-12,15H,1-2,10,13H2,3-4H3;(H,5,6,7)/q+1;/p-1/b17-16-;.
What are the key properties of methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate has a molecular weight of 456.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 134874582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).