trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium

C20H28NO+ — CID 73457325

IUPACtrimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
SMILESCC12CCC(C(=Cc3cccc([N+](C)(C)C)c3)C1=O)C2(C)C
InChIInChI=1S/C20H28NO/c1-19(2)17-10-11-20(19,3)18(22)16(17)13-14-8-7-9-15(12-14)21(4,5)6/h7-9,12-13,17H,10-11H2,1-6H3/q+1
InChIKeyQLMJASMFYFXYHY-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.29
Rot. Bonds2

About trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium

trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium (PubChem CID 73457325) has the molecular formula C20H28NO+ and a molecular weight of 298.45 g/mol. Its IUPAC name is trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
PubChem CID73457325
Molecular FormulaC20H28NO+
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Nametrimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
SMILESCC12CCC(C(=Cc3cccc([N+](C)(C)C)c3)C1=O)C2(C)C
InChIInChI=1S/C20H28NO/c1-19(2)17-10-11-20(19,3)18(22)16(17)13-14-8-7-9-15(12-14)21(4,5)6/h7-9,12-13,17H,10-11H2,1-6H3/q+1
InChIKeyQLMJASMFYFXYHY-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl sulfate;trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
CID 173167649
trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 50935404
(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 141072219
trimethyl-[2-methyl-4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 98048578
bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate
CID 66586702
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium
CID 87399586
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 143433300
1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 131869428

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The IUPAC name of trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium (CID 73457325) is trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The canonical SMILES for trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium is CC12CCC(C(=Cc3cccc([N+](C)(C)C)c3)C1=O)C2(C)C.
What is the InChIKey of trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
The InChIKey is QLMJASMFYFXYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO/c1-19(2)17-10-11-20(19,3)18(22)16(17)13-14-8-7-9-15(12-14)21(4,5)6/h7-9,12-13,17H,10-11H2,1-6H3/q+1.
What are the key properties of trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium?
trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium has a molecular weight of 298.45 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium is sourced from PubChem (CID 73457325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).