[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium

C20H28NO+ — CID 54524288

IUPAC[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium
SMILESCC1(C)C2CCC1(C(=Cc1ccccc1)[N+](C)(C)C)C(=O)C2
InChIInChI=1S/C20H28NO/c1-19(2)16-11-12-20(19,18(22)14-16)17(21(3,4)5)13-15-9-7-6-8-10-15/h6-10,13,16H,11-12,14H2,1-5H3/q+1
InChIKeyYSAHRDXGDPWTLD-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.13
Rot. Bonds3

About [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium

[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium (PubChem CID 54524288) has the molecular formula C20H28NO+ and a molecular weight of 298.45 g/mol. Its IUPAC name is [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium.

Molecular Properties

Compound Name[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium
PubChem CID54524288
Molecular FormulaC20H28NO+
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Name[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium
SMILESCC1(C)C2CCC1(C(=Cc1ccccc1)[N+](C)(C)C)C(=O)C2
InChIInChI=1S/C20H28NO/c1-19(2)16-11-12-20(19,18(22)14-16)17(21(3,4)5)13-15-9-7-6-8-10-15/h6-10,13,16H,11-12,14H2,1-5H3/q+1
InChIKeyYSAHRDXGDPWTLD-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one
CID 54240534
phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 18834306
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
N-ethyl-7,7-dimethyl-2-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 18834295
N-(2-bromophenyl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834254
methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
CID 88643387
S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate
CID 18834305
(1S,4R)-7,7-dimethyl-N,2-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 102244184
N,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 102547267
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 22899559

Frequently Asked Questions

What is the IUPAC name of [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium?
The IUPAC name of [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium (CID 54524288) is [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium.
What is the SMILES notation for [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium?
The canonical SMILES for [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium is CC1(C)C2CCC1(C(=Cc1ccccc1)[N+](C)(C)C)C(=O)C2.
What is the InChIKey of [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium?
The InChIKey is YSAHRDXGDPWTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO/c1-19(2)16-11-12-20(19,18(22)14-16)17(21(3,4)5)13-15-9-7-6-8-10-15/h6-10,13,16H,11-12,14H2,1-5H3/q+1.
What are the key properties of [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium?
[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium has a molecular weight of 298.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium is sourced from PubChem (CID 54524288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).