4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide

C27H32BrN3 — CID 68860783

IUPAC4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide
SMILESC[N+]1(CCCC#N)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C27H32N3.BrH/c1-30(17-9-8-16-28)25-14-15-26(30)19-22(18-25)20-27(21-29,23-10-4-2-5-11-23)24-12-6-3-7-13-24;/h2-7,10-13,22,25-26H,8-9,14-15,17-20H2,1H3;1H/q+1;/p-1/t22?,25-,26+,30?;
InChIKeyQGTUWNJUVNJZJF-ZHIYIZOYSA-M
MW478.48 g/mol
LogP2.58
Rot. Bonds7

About 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide

4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide (PubChem CID 68860783) has the molecular formula C27H32BrN3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide.

Molecular Properties

Compound Name4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide
PubChem CID68860783
Molecular FormulaC27H32BrN3
Molecular Weight478.48 g/mol
Exact Mass477.18
IUPAC Name4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide
SMILESC[N+]1(CCCC#N)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C27H32N3.BrH/c1-30(17-9-8-16-28)25-14-15-26(30)19-22(18-25)20-27(21-29,23-10-4-2-5-11-23)24-12-6-3-7-13-24;/h2-7,10-13,22,25-26H,8-9,14-15,17-20H2,1H3;1H/q+1;/p-1/t22?,25-,26+,30?;
InChIKeyQGTUWNJUVNJZJF-ZHIYIZOYSA-M
XLogP2.58
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide?
The IUPAC name of 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide (CID 68860783) is 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide.
What is the SMILES notation for 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide?
The canonical SMILES for 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide is C[N+]1(CCCC#N)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide?
The InChIKey is QGTUWNJUVNJZJF-ZHIYIZOYSA-M. The full InChI is InChI=1S/C27H32N3.BrH/c1-30(17-9-8-16-28)25-14-15-26(30)19-22(18-25)20-27(21-29,23-10-4-2-5-11-23)24-12-6-3-7-13-24;/h2-7,10-13,22,25-26H,8-9,14-15,17-20H2,1H3;1H/q+1;/p-1/t22?,25-,26+,30?;.
What are the key properties of 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide?
4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide has a molecular weight of 478.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide is sourced from PubChem (CID 68860783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).