(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

C23H28N+ — CID 66604762

IUPAC(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H28N/c1-24(2)21-13-14-22(24)16-18(15-21)17-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/q+1/t18?,21-,22+
InChIKeyCTONCXSGQXCJCF-CZAFVFSZSA-N
MW318.48 g/mol
LogP5.14
Rot. Bonds3

About (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 66604762) has the molecular formula C23H28N+ and a molecular weight of 318.48 g/mol. Its IUPAC name is (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID66604762
Molecular FormulaC23H28N+
Molecular Weight318.48 g/mol
Exact Mass318.22
IUPAC Name(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H28N/c1-24(2)21-13-14-22(24)16-18(15-21)17-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/q+1/t18?,21-,22+
InChIKeyCTONCXSGQXCJCF-CZAFVFSZSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 69239330
3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide
CID 68939361
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458
3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane
CID 68941000
3-(2,2-diphenylethenyl)-4-methyloxolane
CID 11414404
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11582653
(1R,5S)-3-[2,2-bis(3-fluorophenyl)ethyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 69312222
3-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 46174144
3-(2,2-diphenylethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 57302576
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
CID 762162
3-(2,2-diphenylethenyl)-2,2-dimethylcyclopropane-1-carbaldehyde
CID 15357536
4-[(Z)-2-phenylprop-1-enyl]piperidine
CID 66809232

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 66604762) is (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is C[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is CTONCXSGQXCJCF-CZAFVFSZSA-N. The full InChI is InChI=1S/C23H28N/c1-24(2)21-13-14-22(24)16-18(15-21)17-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/q+1/t18?,21-,22+.
What are the key properties of (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 318.48 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 66604762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).