3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide

C27H33BrN2 — CID 68858512

IUPAC3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESC[N+]1(CC2CC2)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C27H33N2.BrH/c1-29(19-21-12-13-21)25-14-15-26(29)17-22(16-25)18-27(20-28,23-8-4-2-5-9-23)24-10-6-3-7-11-24;/h2-11,21-22,25-26H,12-19H2,1H3;1H/q+1;/p-1/t22?,25-,26+,29?;
InChIKeyXKRKFRNMCTYSTF-AGDPCSJGSA-M
MW465.48 g/mol
LogP2.69
Rot. Bonds6

About 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide

3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 68858512) has the molecular formula C27H33BrN2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
PubChem CID68858512
Molecular FormulaC27H33BrN2
Molecular Weight465.48 g/mol
Exact Mass464.18
IUPAC Name3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESC[N+]1(CC2CC2)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C27H33N2.BrH/c1-29(19-21-12-13-21)25-14-15-26(29)17-22(16-25)18-27(20-28,23-8-4-2-5-9-23)24-10-6-3-7-11-24;/h2-11,21-22,25-26H,12-19H2,1H3;1H/q+1;/p-1/t22?,25-,26+,29?;
InChIKeyXKRKFRNMCTYSTF-AGDPCSJGSA-M
XLogP2.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (CID 68858512) is 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is C[N+]1(CC2CC2)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The InChIKey is XKRKFRNMCTYSTF-AGDPCSJGSA-M. The full InChI is InChI=1S/C27H33N2.BrH/c1-29(19-21-12-13-21)25-14-15-26(29)17-22(16-25)18-27(20-28,23-8-4-2-5-9-23)24-10-6-3-7-11-24;/h2-11,21-22,25-26H,12-19H2,1H3;1H/q+1;/p-1/t22?,25-,26+,29?;.
What are the key properties of 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 465.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 68858512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).