1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium

C21H34N+ — CID 123892674

IUPAC1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium
SMILESC=CC=C1C(=C)C(C)=[N+](C(C)=CC)C(CC)(CC)C1(C)CC
InChIInChI=1S/C21H34N/c1-10-15-19-17(7)18(8)22(16(6)11-2)21(13-4,14-5)20(19,9)12-3/h10-11,15H,1,7,12-14H2,2-6,8-9H3/q+1
InChIKeyNWIRFPNCZXJXJP-UHFFFAOYSA-N
MW300.51 g/mol
LogP6.04
Rot. Bonds5

About 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium

1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium (PubChem CID 123892674) has the molecular formula C21H34N+ and a molecular weight of 300.51 g/mol. Its IUPAC name is 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium.

Molecular Properties

Compound Name1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium
PubChem CID123892674
Molecular FormulaC21H34N+
Molecular Weight300.51 g/mol
Exact Mass300.27
IUPAC Name1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium
SMILESC=CC=C1C(=C)C(C)=[N+](C(C)=CC)C(CC)(CC)C1(C)CC
InChIInChI=1S/C21H34N/c1-10-15-19-17(7)18(8)22(16(6)11-2)21(13-4,14-5)20(19,9)12-3/h10-11,15H,1,7,12-14H2,2-6,8-9H3/q+1
InChIKeyNWIRFPNCZXJXJP-UHFFFAOYSA-N
XLogP6.04
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
CID 90837953
But-1-en-2-yl-(4-ethyl-3,4-dimethyl-5-methylideneheptan-3-yl)-(6-ethylidenecyclohex-2-en-1-ylidene)azanium
CID 91490113
4-Ethenyl-2-[(6-ethenyl-4-ethylidene-5-prop-2-enylidene-2-pyridinyl)methyl]-1,2,3,3-tetramethyl-5-prop-1-enyl-6-prop-1-en-2-ylpyridin-1-ium
CID 123169263
4-Hepta-2,4-dien-4-yl-2-hept-1-en-2-yl-6-pent-4-enyl-3,4-dihydropyridine
CID 123287010
8-Ethenyl-5-ethyl-3,5,6-trimethyl-2-methylidene-4-prop-1-enyl-1-azoniabicyclo[4.2.0]octa-1(8),3-dien-7-imine
CID 123693656
2,2-Diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium
CID 123737759
(3E,5Z)-3-but-1-en-2-yl-N-[(Z)-1-(3,3,5,5-tetramethylcyclohexyl)prop-1-enyl]hepta-3,5-dien-2-imine
CID 134286898
(Z)-3-ethenyl-N-[(Z)-1-(3-ethyl-3,5,5-trimethylcyclohexyl)prop-1-enyl]-4,5-dimethylhex-3-en-2-imine
CID 134286915
(3Z,4Z)-3-butan-2-ylidene-N-[(Z)-1-(3,3,5,5-tetramethylcyclohexyl)prop-1-enyl]hepta-4,6-dien-2-imine
CID 134286916
4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine
CID 167040697
(E)-4-ethyl-7,9,10-trimethyl-N-[(4E)-3-methylidene-5-(1-methyl-2-methylidenecyclohexyl)-4-propylhepta-1,4-dien-2-yl]tetradec-6-en-5-imine
CID 170029791

Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium?
The IUPAC name of 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium (CID 123892674) is 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium.
What is the SMILES notation for 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium?
The canonical SMILES for 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium is C=CC=C1C(=C)C(C)=[N+](C(C)=CC)C(CC)(CC)C1(C)CC.
What is the InChIKey of 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium?
The InChIKey is NWIRFPNCZXJXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N/c1-10-15-19-17(7)18(8)22(16(6)11-2)21(13-4,14-5)20(19,9)12-3/h10-11,15H,1,7,12-14H2,2-6,8-9H3/q+1.
What are the key properties of 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium?
1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium has a molecular weight of 300.51 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium is sourced from PubChem (CID 123892674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).