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

C23H28BrN — CID 66604761

IUPAC(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C23H28N.BrH/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;1H/q+1;/p-1/t18?,21-,22+;
InChIKeyGHTUHTCNLCSPKL-ODSDSRAWSA-M
MW398.39 g/mol
LogP2.14
Rot. Bonds3

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

(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide (PubChem CID 66604761) has the molecular formula C23H28BrN and a molecular weight of 398.39 g/mol. Its IUPAC name is (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide.

Molecular Properties

Compound Name(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
PubChem CID66604761
Molecular FormulaC23H28BrN
Molecular Weight398.39 g/mol
Exact Mass397.14
IUPAC Name(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C23H28N.BrH/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;1H/q+1;/p-1/t18?,21-,22+;
InChIKeyGHTUHTCNLCSPKL-ODSDSRAWSA-M
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.14
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

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Prolintane
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Diphemanil
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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide?
The IUPAC name of (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide (CID 66604761) is (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide.
What is the SMILES notation for (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide?
The canonical SMILES for (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of (1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide?
The InChIKey is GHTUHTCNLCSPKL-ODSDSRAWSA-M. The full InChI is InChI=1S/C23H28N.BrH/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;1H/q+1;/p-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 bromide?
(1R,5S)-3-(2,2-diphenylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide has a molecular weight of 398.39 g/mol, XLogP of 2.14, 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 bromide is sourced from PubChem (CID 66604761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).