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

C14H18F3NO3SSe — CID 134874718

IUPACmethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
SMILESC=CCC(/C(=[NH+]/C)[Se]C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H17NSe.CHF3O3S/c1-4-8-12(13(14-2)15-3)11-9-6-5-7-10-11;2-1(3,4)8(5,6)7/h4-7,9-10,12H,1,8H2,2-3H3;(H,5,6,7)/b14-13-;
InChIKeyHXUBWUDSMZMCOL-HPWRNOGASA-N
MW416.32 g/mol
LogP1.26
Rot. Bonds5

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

methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate (PubChem CID 134874718) has the molecular formula C14H18F3NO3SSe and a molecular weight of 416.32 g/mol. Its IUPAC name is methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
PubChem CID134874718
Molecular FormulaC14H18F3NO3SSe
Molecular Weight416.32 g/mol
Exact Mass417.01
IUPAC Namemethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
SMILESC=CCC(/C(=[NH+]/C)[Se]C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H17NSe.CHF3O3S/c1-4-8-12(13(14-2)15-3)11-9-6-5-7-10-11;2-1(3,4)8(5,6)7/h4-7,9-10,12H,1,8H2,2-3H3;(H,5,6,7)/b14-13-;
InChIKeyHXUBWUDSMZMCOL-HPWRNOGASA-N
XLogP1.26
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 11418990
(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
(1-Methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874720

Frequently Asked Questions

What is the IUPAC name of methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The IUPAC name of methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate (CID 134874718) is methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The canonical SMILES for methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate is C=CCC(/C(=[NH+]/C)[Se]C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
The InChIKey is HXUBWUDSMZMCOL-HPWRNOGASA-N. The full InChI is InChI=1S/C13H17NSe.CHF3O3S/c1-4-8-12(13(14-2)15-3)11-9-6-5-7-10-11;2-1(3,4)8(5,6)7/h4-7,9-10,12H,1,8H2,2-3H3;(H,5,6,7)/b14-13-;.
What are the key properties of methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate?
methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate has a molecular weight of 416.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 134874718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).