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

C18H25N2+ — CID 123693656

IUPAC8-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
SMILES[H]/N=C1\C(C=C)=[N+]2C(=C)C(C)=C(C=CC)C(C)(CC)C12C
InChIInChI=1S/C18H25N2/c1-8-11-14-12(4)13(5)20-15(9-2)16(19)18(20,7)17(14,6)10-3/h8-9,11,19H,2,5,10H2,1,3-4,6-7H3/q+1/b11-8?,19-16+
InChIKeyWYOIYAZNETUJLS-QAJPEMNLSA-N
MW269.41 g/mol
LogP4.25
Rot. Bonds3

About 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

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 (PubChem CID 123693656) has the molecular formula C18H25N2+ and a molecular weight of 269.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID123693656
Molecular FormulaC18H25N2+
Molecular Weight269.41 g/mol
Exact Mass269.20
IUPAC Name8-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
SMILES[H]/N=C1\C(C=C)=[N+]2C(=C)C(C)=C(C=CC)C(C)(CC)C12C
InChIInChI=1S/C18H25N2/c1-8-11-14-12(4)13(5)20-15(9-2)16(19)18(20,7)17(14,6)10-3/h8-9,11,19H,2,5,10H2,1,3-4,6-7H3/q+1/b11-8?,19-16+
InChIKeyWYOIYAZNETUJLS-QAJPEMNLSA-N
XLogP4.25
TPSA26.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-But-2-en-2-yl-2,2,3-triethyl-3,6-dimethyl-5-methylidene-4-prop-2-enylidenepyridin-1-ium
CID 123892674
butane;(1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene;2,2-dimethylbutane;ethane;methanamine;propane;prop-1-ene
CID 154658444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\C(C=C)=[N+]2C(=C)C(C)=C(C=CC)C(C)(CC)C12C.
What is the InChIKey of 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?
The InChIKey is WYOIYAZNETUJLS-QAJPEMNLSA-N. The full InChI is InChI=1S/C18H25N2/c1-8-11-14-12(4)13(5)20-15(9-2)16(19)18(20,7)17(14,6)10-3/h8-9,11,19H,2,5,10H2,1,3-4,6-7H3/q+1/b11-8?,19-16+.
What are the key properties of 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?
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 has a molecular weight of 269.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123693656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).