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

C16H20F3NO3SSe — CID 134874720

IUPAC(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
SMILESC=CC/[NH+]=C(\[Se]C)C(CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H19NSe.CHF3O3S/c1-4-9-14(13-10-7-6-8-11-13)15(17-3)16-12-5-2;2-1(3,4)8(5,6)7/h4-8,10-11,14H,1-2,9,12H2,3H3;(H,5,6,7)/b16-15-;
InChIKeyJMGLYPYTUVHFON-YFKNTREVSA-N
MW442.36 g/mol
LogP1.82
Rot. Bonds7

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

(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate (PubChem CID 134874720) has the molecular formula C16H20F3NO3SSe and a molecular weight of 442.36 g/mol. Its IUPAC name is (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
PubChem CID134874720
Molecular FormulaC16H20F3NO3SSe
Molecular Weight442.36 g/mol
Exact Mass443.03
IUPAC Name(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
SMILESC=CC/[NH+]=C(\[Se]C)C(CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H19NSe.CHF3O3S/c1-4-9-14(13-10-7-6-8-11-13)15(17-3)16-12-5-2;2-1(3,4)8(5,6)7/h4-8,10-11,14H,1-2,9,12H2,3H3;(H,5,6,7)/b16-15-;
InChIKeyJMGLYPYTUVHFON-YFKNTREVSA-N
XLogP1.82
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 51.82
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
Methyl-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 134874718

Frequently Asked Questions

What is the IUPAC name of (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The IUPAC name of (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate (CID 134874720) is (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The canonical SMILES for (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate is C=CC/[NH+]=C(\[Se]C)C(CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
The InChIKey is JMGLYPYTUVHFON-YFKNTREVSA-N. The full InChI is InChI=1S/C15H19NSe.CHF3O3S/c1-4-9-14(13-10-7-6-8-11-13)15(17-3)16-12-5-2;2-1(3,4)8(5,6)7/h4-8,10-11,14H,1-2,9,12H2,3H3;(H,5,6,7)/b16-15-;.
What are the key properties of (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate?
(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate has a molecular weight of 442.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 134874720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).