1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride

C22H36ClNO — CID 5351928

IUPAC1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride
SMILESCC1CC(C)(C)CC(OCC[NH+]2CCCCC2)(c2ccccc2)C1.[Cl-]
InChIInChI=1S/C22H35NO.ClH/c1-19-16-21(2,3)18-22(17-19,20-10-6-4-7-11-20)24-15-14-23-12-8-5-9-13-23;/h4,6-7,10-11,19H,5,8-9,12-18H2,1-3H3;1H
InChIKeyNDXHBSOWNAFKMV-UHFFFAOYSA-N
MW365.99 g/mol
LogP0.82
Rot. Bonds5

About 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride

1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride (PubChem CID 5351928) has the molecular formula C22H36ClNO and a molecular weight of 365.99 g/mol. Its IUPAC name is 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride
PubChem CID5351928
Molecular FormulaC22H36ClNO
Molecular Weight365.99 g/mol
Exact Mass365.25
IUPAC Name1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride
SMILESCC1CC(C)(C)CC(OCC[NH+]2CCCCC2)(c2ccccc2)C1.[Cl-]
InChIInChI=1S/C22H35NO.ClH/c1-19-16-21(2,3)18-22(17-19,20-10-6-4-7-11-20)24-15-14-23-12-8-5-9-13-23;/h4,6-7,10-11,19H,5,8-9,12-18H2,1-3H3;1H
InChIKeyNDXHBSOWNAFKMV-UHFFFAOYSA-N
XLogP0.82
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.99
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride?
The IUPAC name of 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride (CID 5351928) is 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride.
What is the SMILES notation for 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride?
The canonical SMILES for 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride is CC1CC(C)(C)CC(OCC[NH+]2CCCCC2)(c2ccccc2)C1.[Cl-].
What is the InChIKey of 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride?
The InChIKey is NDXHBSOWNAFKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO.ClH/c1-19-16-21(2,3)18-22(17-19,20-10-6-4-7-11-20)24-15-14-23-12-8-5-9-13-23;/h4,6-7,10-11,19H,5,8-9,12-18H2,1-3H3;1H.
What are the key properties of 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride?
1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride has a molecular weight of 365.99 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3,5-trimethyl-1-phenylcyclohexyl)oxyethyl]piperidin-1-ium chloride is sourced from PubChem (CID 5351928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).