2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium

C16H28N2+2 — CID 7079867

IUPAC2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium
SMILESC[C@@H]1C[NH+](C)[C@@H](C)C[C@]1(CC[NH3+])c1ccccc1
InChIInChI=1S/C16H26N2/c1-13-12-18(3)14(2)11-16(13,9-10-17)15-7-5-4-6-8-15/h4-8,13-14H,9-12,17H2,1-3H3/p+2/t13-,14+,16+/m1/s1
InChIKeyXTILSTQWLFVMKB-YCPHGPKFSA-P
MW248.41 g/mol
LogP0.50
Rot. Bonds3

About 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium

2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium (PubChem CID 7079867) has the molecular formula C16H28N2+2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium.

Molecular Properties

Compound Name2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium
PubChem CID7079867
Molecular FormulaC16H28N2+2
Molecular Weight248.41 g/mol
Exact Mass248.22
IUPAC Name2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium
SMILESC[C@@H]1C[NH+](C)[C@@H](C)C[C@]1(CC[NH3+])c1ccccc1
InChIInChI=1S/C16H26N2/c1-13-12-18(3)14(2)11-16(13,9-10-17)15-7-5-4-6-8-15/h4-8,13-14H,9-12,17H2,1-3H3/p+2/t13-,14+,16+/m1/s1
InChIKeyXTILSTQWLFVMKB-YCPHGPKFSA-P
XLogP0.50
TPSA32.08 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium with MolForge

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Related Compounds

2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
CID 44658875
[(1R,2S)-1-butyl-2-methylcyclopropyl]benzene
CID 101248337
(Z)-but-2-enedioate;bis(4-(3-methoxyphenyl)-1,2,5-trimethyl-4-propylpiperidin-1-ium)
CID 70577501
[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
CID 7071864
2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile
CID 2055289
(2R,4S,5R)-1,2,5-trimethyl-N-phenyl-4-prop-2-enylpiperidin-1-ium-4-amine
CID 7431930
2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
CID 7071028
[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate
CID 7354101
(1,2-diphenylcyclopropyl)methanamine
CID 12684736
(2S,4R,5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-1-ium-4-ol
CID 6983209
N-methyl-1-(2-methyl-1-phenylcyclobutyl)methanamine
CID 66431976
[(1R,2R)-2-ethyl-1-phenylcyclopropyl]methanol
CID 46702611

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium?
The IUPAC name of 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium (CID 7079867) is 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium.
What is the SMILES notation for 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium?
The canonical SMILES for 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium is C[C@@H]1C[NH+](C)[C@@H](C)C[C@]1(CC[NH3+])c1ccccc1.
What is the InChIKey of 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium?
The InChIKey is XTILSTQWLFVMKB-YCPHGPKFSA-P. The full InChI is InChI=1S/C16H26N2/c1-13-12-18(3)14(2)11-16(13,9-10-17)15-7-5-4-6-8-15/h4-8,13-14H,9-12,17H2,1-3H3/p+2/t13-,14+,16+/m1/s1.
What are the key properties of 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium?
2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium has a molecular weight of 248.41 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium is sourced from PubChem (CID 7079867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).