2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride

C20H30ClNO2 — CID 19319

IUPAC2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride
SMILESCC1(c2ccccc2)CCC2(CC1)OCC(C1CCCC[NH2+]1)O2.[Cl-]
InChIInChI=1S/C20H29NO2.ClH/c1-19(16-7-3-2-4-8-16)10-12-20(13-11-19)22-15-18(23-20)17-9-5-6-14-21-17;/h2-4,7-8,17-18,21H,5-6,9-15H2,1H3;1H
InChIKeyPMIFBJOMQOXWSL-UHFFFAOYSA-N
MW351.92 g/mol
LogP-0.25
Rot. Bonds2

About 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride

2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride (PubChem CID 19319) has the molecular formula C20H30ClNO2 and a molecular weight of 351.92 g/mol. Its IUPAC name is 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride.

Molecular Properties

Compound Name2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride
PubChem CID19319
Molecular FormulaC20H30ClNO2
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Name2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride
SMILESCC1(c2ccccc2)CCC2(CC1)OCC(C1CCCC[NH2+]1)O2.[Cl-]
InChIInChI=1S/C20H29NO2.ClH/c1-19(16-7-3-2-4-8-16)10-12-20(13-11-19)22-15-18(23-20)17-9-5-6-14-21-17;/h2-4,7-8,17-18,21H,5-6,9-15H2,1H3;1H
InChIKeyPMIFBJOMQOXWSL-UHFFFAOYSA-N
XLogP-0.25
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride?
The IUPAC name of 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride (CID 19319) is 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride.
What is the SMILES notation for 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride?
The canonical SMILES for 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride is CC1(c2ccccc2)CCC2(CC1)OCC(C1CCCC[NH2+]1)O2.[Cl-].
What is the InChIKey of 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride?
The InChIKey is PMIFBJOMQOXWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2.ClH/c1-19(16-7-3-2-4-8-16)10-12-20(13-11-19)22-15-18(23-20)17-9-5-6-14-21-17;/h2-4,7-8,17-18,21H,5-6,9-15H2,1H3;1H.
What are the key properties of 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride?
2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride has a molecular weight of 351.92 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidin-1-ium chloride is sourced from PubChem (CID 19319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).