2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide

C23H30BrNO — CID 69058945

IUPAC2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C23H30NO.BrH/c1-24(2)21-13-14-22(24)16-18(15-21)17-23(25,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18,21-22,25H,13-17H2,1-2H3;1H/q+1;/p-1/t18?,21-,22+;
InChIKeyNULNJXKOSLKYAG-ODSDSRAWSA-M
MW416.40 g/mol
LogP1.33
Rot. Bonds4

About 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide

2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide (PubChem CID 69058945) has the molecular formula C23H30BrNO and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide.

Molecular Properties

Compound Name2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide
PubChem CID69058945
Molecular FormulaC23H30BrNO
Molecular Weight416.40 g/mol
Exact Mass415.15
IUPAC Name2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C23H30NO.BrH/c1-24(2)21-13-14-22(24)16-18(15-21)17-23(25,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18,21-22,25H,13-17H2,1-2H3;1H/q+1;/p-1/t18?,21-,22+;
InChIKeyNULNJXKOSLKYAG-ODSDSRAWSA-M
XLogP1.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide?
The IUPAC name of 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide (CID 69058945) is 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide.
What is the SMILES notation for 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide?
The canonical SMILES for 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(CC(O)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide?
The InChIKey is NULNJXKOSLKYAG-ODSDSRAWSA-M. The full InChI is InChI=1S/C23H30NO.BrH/c1-24(2)21-13-14-22(24)16-18(15-21)17-23(25,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18,21-22,25H,13-17H2,1-2H3;1H/q+1;/p-1/t18?,21-,22+;.
What are the key properties of 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide?
2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide has a molecular weight of 416.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide is sourced from PubChem (CID 69058945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).