(1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate

C19H24F3NO3SSe — CID 134874658

IUPAC(1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate
SMILESC=CCC(C([Se]C)=[N+](CC=C)CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H24NSe.CHF3O3S/c1-5-11-17(16-12-9-8-10-13-16)18(20-4)19(14-6-2)15-7-3;2-1(3,4)8(5,6)7/h5-10,12-13,17H,1-3,11,14-15H2,4H3;(H,5,6,7)/q+1;/p-1
InChIKeyXLYIWQKQCZKXEA-UHFFFAOYSA-M
MW482.43 g/mol
LogP3.93
Rot. Bonds9

About (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate

(1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate (PubChem CID 134874658) has the molecular formula C19H24F3NO3SSe and a molecular weight of 482.43 g/mol. Its IUPAC name is (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate
PubChem CID134874658
Molecular FormulaC19H24F3NO3SSe
Molecular Weight482.43 g/mol
Exact Mass483.06
IUPAC Name(1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate
SMILESC=CCC(C([Se]C)=[N+](CC=C)CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H24NSe.CHF3O3S/c1-5-11-17(16-12-9-8-10-13-16)18(20-4)19(14-6-2)15-7-3;2-1(3,4)8(5,6)7/h5-10,12-13,17H,1-3,11,14-15H2,4H3;(H,5,6,7)/q+1;/p-1
InChIKeyXLYIWQKQCZKXEA-UHFFFAOYSA-M
XLogP3.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.93
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
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
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
(2,3-Diphenylcycloprop-2-en-1-ylidene)-diethylazanium;trifluoromethanesulfonate
CID 134925077
[(2-Cyclopropyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
CID 135006519
triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate
CID 139253711
Methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium
CID 134874583
(1-Methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium
CID 134874659

Frequently Asked Questions

What is the IUPAC name of (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate?
The IUPAC name of (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate (CID 134874658) is (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate is C=CCC(C([Se]C)=[N+](CC=C)CC=C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate?
The InChIKey is XLYIWQKQCZKXEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24NSe.CHF3O3S/c1-5-11-17(16-12-9-8-10-13-16)18(20-4)19(14-6-2)15-7-3;2-1(3,4)8(5,6)7/h5-10,12-13,17H,1-3,11,14-15H2,4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate?
(1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate has a molecular weight of 482.43 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylselanyl-2-phenylpent-4-enylidene)-bis(prop-2-enyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 134874658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).