2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium

C25H38N+ — CID 123737759

IUPAC2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium
SMILESC=CC=C1C(=C)C(C)=[N+](C(C)=CCC(C=CC)CC)C(CC)(CC)C1=C
InChIInChI=1S/C25H38N/c1-10-15-23(12-3)18-17-19(6)26-22(9)20(7)24(16-11-2)21(8)25(26,13-4)14-5/h10-11,15-17,23H,2,7-8,12-14,18H2,1,3-6,9H3/q+1
InChIKeyKGULXXPPMPXQAY-UHFFFAOYSA-N
MW352.59 g/mol
LogP7.15
Rot. Bonds8

About 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium

2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium (PubChem CID 123737759) has the molecular formula C25H38N+ and a molecular weight of 352.59 g/mol. Its IUPAC name is 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium.

Molecular Properties

Compound Name2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium
PubChem CID123737759
Molecular FormulaC25H38N+
Molecular Weight352.59 g/mol
Exact Mass352.30
IUPAC Name2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium
SMILESC=CC=C1C(=C)C(C)=[N+](C(C)=CCC(C=CC)CC)C(CC)(CC)C1=C
InChIInChI=1S/C25H38N/c1-10-15-23(12-3)18-17-19(6)26-22(9)20(7)24(16-11-2)21(8)25(26,13-4)14-5/h10-11,15-17,23H,2,7-8,12-14,18H2,1,3-6,9H3/q+1
InChIKeyKGULXXPPMPXQAY-UHFFFAOYSA-N
XLogP7.15
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 90738048
6,6-Diethyl-7,9-dimethylidene-8-prop-2-enylidene-1,2-dihydroquinolizin-5-ium
CID 90882917
But-1-en-2-yl-(4-ethyl-3,4-dimethyl-5-methylideneheptan-3-yl)-(6-ethylidenecyclohex-2-en-1-ylidene)azanium
CID 91490113
4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine
CID 118198532
N-but-2-en-2-yl-N,7,12-trimethyl-3-[1-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethylidene]-4-prop-1-enylhexadeca-1,4,7,9,14-pentaen-8-amine
CID 123173713
4-Hepta-2,4-dien-4-yl-2-hept-1-en-2-yl-6-pent-4-enyl-3,4-dihydropyridine
CID 123287010
1-But-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium
CID 123892674
(Z)-3-ethenyl-N-[(Z)-1-(3-ethyl-3,5,5-trimethylcyclohexyl)prop-1-enyl]-4,5-dimethylhex-3-en-2-imine
CID 134286915
N-[3-[2-methyl-4-[(Z)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-enyl]-6-methylidenecyclohexen-1-yl]prop-1-en-2-yl]propan-2-imine
CID 137466655
ethane;2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole
CID 142919778
ethane;ethylcyclohexane;(4E,6Z)-6-[[(4Z,6Z)-6-ethylocta-4,6-dien-2-ylidene]amino]-5-methyl-2-methylidene-3-propan-2-ylidene-N,N-dipropylocta-4,6-dien-1-amine
CID 142919844
N-[(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]pent-2-en-2-yl]-N,6-dimethyloctan-3-amine;propane
CID 166548757

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium?
The IUPAC name of 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium (CID 123737759) is 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium.
What is the SMILES notation for 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium?
The canonical SMILES for 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium is C=CC=C1C(=C)C(C)=[N+](C(C)=CCC(C=CC)CC)C(CC)(CC)C1=C.
What is the InChIKey of 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium?
The InChIKey is KGULXXPPMPXQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N/c1-10-15-23(12-3)18-17-19(6)26-22(9)20(7)24(16-11-2)21(8)25(26,13-4)14-5/h10-11,15-17,23H,2,7-8,12-14,18H2,1,3-6,9H3/q+1.
What are the key properties of 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium?
2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium has a molecular weight of 352.59 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium is sourced from PubChem (CID 123737759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).