[(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium

C50H66N4S2+2 — CID 143546930

IUPAC[(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium
SMILESC=CC(/C=C/c1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C)=C\C=[NH+]\CCSSCC[n+]1ccc(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)cc1
InChIInChI=1S/C50H65N4S2/c1-10-37(11-13-39-33-41-45-42(34-39)48(4,5)19-27-53(45)26-18-47(41,2)3)15-22-51-23-31-55-56-32-30-52-24-16-38(17-25-52)12-14-40-35-43-46-44(36-40)50(8,9)21-29-54(46)28-20-49(43,6)7/h10-17,22,24-25,33-36H,1,18-21,23,26-32H2,2-9H3/q+1/p+1/b13-11+,37-15+,51-22+
InChIKeyFNTXHGZKQFKXSP-MEVJXKAWSA-O
MW787.24 g/mol
LogP9.84
Rot. Bonds13

About [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium

[(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium (PubChem CID 143546930) has the molecular formula C50H66N4S2+2 and a molecular weight of 787.24 g/mol. Its IUPAC name is [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium.

Molecular Properties

Compound Name[(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium
PubChem CID143546930
Molecular FormulaC50H66N4S2+2
Molecular Weight787.24 g/mol
Exact Mass786.47
IUPAC Name[(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium
SMILESC=CC(/C=C/c1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C)=C\C=[NH+]\CCSSCC[n+]1ccc(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)cc1
InChIInChI=1S/C50H65N4S2/c1-10-37(11-13-39-33-41-45-42(34-39)48(4,5)19-27-53(45)26-18-47(41,2)3)15-22-51-23-31-55-56-32-30-52-24-16-38(17-25-52)12-14-40-35-43-46-44(36-40)50(8,9)21-29-54(46)28-20-49(43,6)7/h10-17,22,24-25,33-36H,1,18-21,23,26-32H2,2-9H3/q+1/p+1/b13-11+,37-15+,51-22+
InChIKeyFNTXHGZKQFKXSP-MEVJXKAWSA-O
XLogP9.84
TPSA24.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.24
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium?
The IUPAC name of [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium (CID 143546930) is [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium.
What is the SMILES notation for [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium?
The canonical SMILES for [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium is C=CC(/C=C/c1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C)=C\C=[NH+]\CCSSCC[n+]1ccc(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)cc1.
What is the InChIKey of [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium?
The InChIKey is FNTXHGZKQFKXSP-MEVJXKAWSA-O. The full InChI is InChI=1S/C50H65N4S2/c1-10-37(11-13-39-33-41-45-42(34-39)48(4,5)19-27-53(45)26-18-47(41,2)3)15-22-51-23-31-55-56-32-30-52-24-16-38(17-25-52)12-14-40-35-43-46-44(36-40)50(8,9)21-29-54(46)28-20-49(43,6)7/h10-17,22,24-25,33-36H,1,18-21,23,26-32H2,2-9H3/q+1/p+1/b13-11+,37-15+,51-22+.
What are the key properties of [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium?
[(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium has a molecular weight of 787.24 g/mol, XLogP of 9.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-3-ethenyl-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-[2-[2-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium is sourced from PubChem (CID 143546930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).