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

C21H30NO+ — CID 87399586

IUPACtrimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium
SMILESCC12CCC(C(=CCc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C
InChIInChI=1S/C21H30NO/c1-20(2)18-13-14-21(20,3)19(23)17(18)12-9-15-7-10-16(11-8-15)22(4,5)6/h7-8,10-12,18H,9,13-14H2,1-6H3/q+1
InChIKeyCEQRXBVUURSFKB-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.38
Rot. Bonds3

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

trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium (PubChem CID 87399586) has the molecular formula C21H30NO+ and a molecular weight of 312.48 g/mol. Its IUPAC name is trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium
PubChem CID87399586
Molecular FormulaC21H30NO+
Molecular Weight312.48 g/mol
Exact Mass312.23
IUPAC Nametrimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium
SMILESCC12CCC(C(=CCc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C
InChIInChI=1S/C21H30NO/c1-20(2)18-13-14-21(20,3)19(23)17(18)12-9-15-7-10-16(11-8-15)22(4,5)6/h7-8,10-12,18H,9,13-14H2,1-6H3/q+1
InChIKeyCEQRXBVUURSFKB-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736
trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 50935404
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253
bis(trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium);sulfate
CID 66586702
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
CID 7159050
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
trimethyl-[3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
CID 73457325
(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103201
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 143433300
trimethyl-[2-methyl-4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 98048578
trimethyl-[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]azanium chloride
CID 2750116
(3E)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59931498

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium (CID 87399586) is trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium is CC12CCC(C(=CCc3ccc([N+](C)(C)C)cc3)C1=O)C2(C)C.
What is the InChIKey of trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium?
The InChIKey is CEQRXBVUURSFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO/c1-20(2)18-13-14-21(20,3)19(23)17(18)12-9-15-7-10-16(11-8-15)22(4,5)6/h7-8,10-12,18H,9,13-14H2,1-6H3/q+1.
What are the key properties of trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium?
trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium has a molecular weight of 312.48 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)ethyl]phenyl]azanium is sourced from PubChem (CID 87399586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).