dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate

C15H20F3NO3SSe — CID 11418990

IUPACdimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
SMILESC=CCC(C([Se]C)=[N+](C)C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H20NSe.CHF3O3S/c1-5-9-13(14(16-4)15(2)3)12-10-7-6-8-11-12;2-1(3,4)8(5,6)7/h5-8,10-11,13H,1,9H2,2-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyJAPAIYYNYLQBTJ-UHFFFAOYSA-M
MW430.35 g/mol
LogP2.82
Rot. Bonds5

About dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate

dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate (PubChem CID 11418990) has the molecular formula C15H20F3NO3SSe and a molecular weight of 430.35 g/mol. Its IUPAC name is dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
PubChem CID11418990
Molecular FormulaC15H20F3NO3SSe
Molecular Weight430.35 g/mol
Exact Mass431.03
IUPAC Namedimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
SMILESC=CCC(C([Se]C)=[N+](C)C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H20NSe.CHF3O3S/c1-5-9-13(14(16-4)15(2)3)12-10-7-6-8-11-12;2-1(3,4)8(5,6)7/h5-8,10-11,13H,1,9H2,2-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyJAPAIYYNYLQBTJ-UHFFFAOYSA-M
XLogP2.82
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 52.82
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
[[(1S,4R)-3-cyclopropyl-2-bicyclo[2.2.1]hepta-2,5-dienyl]-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 11845712
[(2-Tert-butyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 11845716
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
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
Methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 134874718
(1-Methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874720
Benzhydrylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 134923938
Dimethyl(1-phenylethylidene)azanium;trifluoromethanesulfonate
CID 134988876
[(2-Cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 135006519
[(2-Cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-(4-methylphenyl)methylidene]-dimethylazanium;trifluoromethanesulfonate
CID 135006903

Frequently Asked Questions

What is the IUPAC name of dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate (CID 11418990) is dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate is C=CCC(C([Se]C)=[N+](C)C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The InChIKey is JAPAIYYNYLQBTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NSe.CHF3O3S/c1-5-9-13(14(16-4)15(2)3)12-10-7-6-8-11-12;2-1(3,4)8(5,6)7/h5-8,10-11,13H,1,9H2,2-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate has a molecular weight of 430.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 11418990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).