[(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane

C25H40N+ — CID 145169163

IUPAC[(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane
SMILESC=CC(/C=C/C=C/CC(C=C)C(C)C(/C=C\C)=C/C)=C\C=[N+](C)C.CC
InChIInChI=1S/C23H34N.C2H6/c1-8-15-22(10-3)20(5)23(11-4)17-14-12-13-16-21(9-2)18-19-24(6)7;1-2/h8-16,18-20,23H,2,4,17H2,1,3,5-7H3;1-2H3/q+1;/b14-12+,15-8-,16-13+,21-18+,22-10+;
InChIKeyTVWMGVRTTYAJTF-RXGDDAIOSA-N
MW354.60 g/mol
LogP6.93
Rot. Bonds10

About [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane

[(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane (PubChem CID 145169163) has the molecular formula C25H40N+ and a molecular weight of 354.60 g/mol. Its IUPAC name is [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane.

Molecular Properties

Compound Name[(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane
PubChem CID145169163
Molecular FormulaC25H40N+
Molecular Weight354.60 g/mol
Exact Mass354.32
IUPAC Name[(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane
SMILESC=CC(/C=C/C=C/CC(C=C)C(C)C(/C=C\C)=C/C)=C\C=[N+](C)C.CC
InChIInChI=1S/C23H34N.C2H6/c1-8-15-22(10-3)20(5)23(11-4)17-14-12-13-16-21(9-2)18-19-24(6)7;1-2/h8-16,18-20,23H,2,4,17H2,1,3,5-7H3;1-2H3/q+1;/b14-12+,15-8-,16-13+,21-18+,22-10+;
InChIKeyTVWMGVRTTYAJTF-RXGDDAIOSA-N
XLogP6.93
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane?
The IUPAC name of [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane (CID 145169163) is [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane.
What is the SMILES notation for [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane?
The canonical SMILES for [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane is C=CC(/C=C/C=C/CC(C=C)C(C)C(/C=C\C)=C/C)=C\C=[N+](C)C.CC.
What is the InChIKey of [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane?
The InChIKey is TVWMGVRTTYAJTF-RXGDDAIOSA-N. The full InChI is InChI=1S/C23H34N.C2H6/c1-8-15-22(10-3)20(5)23(11-4)17-14-12-13-16-21(9-2)18-19-24(6)7;1-2/h8-16,18-20,23H,2,4,17H2,1,3,5-7H3;1-2H3/q+1;/b14-12+,15-8-,16-13+,21-18+,22-10+;.
What are the key properties of [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane?
[(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane has a molecular weight of 354.60 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,11E,12Z)-3,9-bis(ethenyl)-11-ethylidene-10-methyltetradeca-2,4,6,12-tetraenylidene]-dimethylazanium;ethane is sourced from PubChem (CID 145169163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).