2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile

C17H25N2+ — CID 2055289

IUPAC2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile
SMILESC[C@H]1C[C@](CC#N)(Cc2ccccc2)[C@@H](C)C[NH+]1C
InChIInChI=1S/C17H24N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9,11-13H2,1-3H3/p+1/t14-,15-,17+/m0/s1
InChIKeyRNTBUEWRNSUQKM-YQQAZPJKSA-O
MW257.40 g/mol
LogP2.07
Rot. Bonds3

About 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile

2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile (PubChem CID 2055289) has the molecular formula C17H25N2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile
PubChem CID2055289
Molecular FormulaC17H25N2+
Molecular Weight257.40 g/mol
Exact Mass257.20
IUPAC Name2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile
SMILESC[C@H]1C[C@](CC#N)(Cc2ccccc2)[C@@H](C)C[NH+]1C
InChIInChI=1S/C17H24N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9,11-13H2,1-3H3/p+1/t14-,15-,17+/m0/s1
InChIKeyRNTBUEWRNSUQKM-YQQAZPJKSA-O
XLogP2.07
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile with MolForge

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Related Compounds

2-(4-benzyl-1,2,5-trimethylpiperidin-4-yl)acetonitrile
CID 5105272
2-[(2R,4S,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
CID 7071083
2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
CID 6589491
2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
CID 7071028
2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium
CID 7079867
2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
CID 44658875
2-[(2R,4S,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]ethanamine
CID 7114868
[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate
CID 7354101
[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate
CID 7320909
[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
CID 7071864
3-benzyl-1-methylcyclopentane-1-carbonitrile
CID 142227869
benzyl-[(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl]azanium
CID 7175875

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile (CID 2055289) is 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile is C[C@H]1C[C@](CC#N)(Cc2ccccc2)[C@@H](C)C[NH+]1C.
What is the InChIKey of 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile?
The InChIKey is RNTBUEWRNSUQKM-YQQAZPJKSA-O. The full InChI is InChI=1S/C17H24N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9,11-13H2,1-3H3/p+1/t14-,15-,17+/m0/s1.
What are the key properties of 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile?
2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile has a molecular weight of 257.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile is sourced from PubChem (CID 2055289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).