(1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane

C23H38N2+2 — CID 7302632

IUPAC(1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane
SMILESCC1(C)C[C@@H]2C[C@@](C)(C[NH+]2C2CC[NH+](CCc3ccccc3)CC2)C1
InChIInChI=1S/C23H36N2/c1-22(2)15-21-16-23(3,17-22)18-25(21)20-10-13-24(14-11-20)12-9-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3/p+2/t21-,23-/m1/s1
InChIKeyDKRIWTOXDBDWBD-FYYLOGMGSA-P
MW342.57 g/mol
LogP1.76
Rot. Bonds4

About (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane

(1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane (PubChem CID 7302632) has the molecular formula C23H38N2+2 and a molecular weight of 342.57 g/mol. Its IUPAC name is (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane
PubChem CID7302632
Molecular FormulaC23H38N2+2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name(1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane
SMILESCC1(C)C[C@@H]2C[C@@](C)(C[NH+]2C2CC[NH+](CCc3ccccc3)CC2)C1
InChIInChI=1S/C23H36N2/c1-22(2)15-21-16-23(3,17-22)18-25(21)20-10-13-24(14-11-20)12-9-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3/p+2/t21-,23-/m1/s1
InChIKeyDKRIWTOXDBDWBD-FYYLOGMGSA-P
XLogP1.76
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 7047233
(3R)-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-ol
CID 7047298
1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
CID 50904244
1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
CID 126958369
4-(2-phenylethyl)piperazin-4-ium-2-one
CID 8547164
1-(4-methylphenyl)-4-(2-phenylethyl)piperazin-4-ium
CID 6942812
1-(2-phenylethyl)-1,4-diazepane-1,4-diium
CID 7009132
1-cyclohexyl-4-(3-phenylpropyl)piperazine-1,4-diium
CID 4584207
(3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium
CID 172866001
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
[(1R,2R)-2-methyl-2-(2-phenylethyl)cyclopropyl]methanol
CID 10535692
2-methyl-2-(2-phenylethyl)piperidin-4-ol
CID 141099147

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane (CID 7302632) is (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane is CC1(C)C[C@@H]2C[C@@](C)(C[NH+]2C2CC[NH+](CCc3ccccc3)CC2)C1.
What is the InChIKey of (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane?
The InChIKey is DKRIWTOXDBDWBD-FYYLOGMGSA-P. The full InChI is InChI=1S/C23H36N2/c1-22(2)15-21-16-23(3,17-22)18-25(21)20-10-13-24(14-11-20)12-9-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3/p+2/t21-,23-/m1/s1.
What are the key properties of (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane?
(1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane has a molecular weight of 342.57 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 7302632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).