1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

C15H30NO2+ — CID 751995

IUPAC1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC(C)C[C@]1(C)OC[C@H](C[N+]2(C)CCCCC2)O1
InChIInChI=1S/C15H30NO2/c1-13(2)10-15(3)17-12-14(18-15)11-16(4)8-6-5-7-9-16/h13-14H,5-12H2,1-4H3/q+1/t14-,15+/m0/s1
InChIKeyLKFFEJQEUNZDOM-LSDHHAIUSA-N
MW256.41 g/mol
LogP2.79
Rot. Bonds4

About 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 751995) has the molecular formula C15H30NO2+ and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID751995
Molecular FormulaC15H30NO2+
Molecular Weight256.41 g/mol
Exact Mass256.23
IUPAC Name1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC(C)C[C@]1(C)OC[C@H](C[N+]2(C)CCCCC2)O1
InChIInChI=1S/C15H30NO2/c1-13(2)10-15(3)17-12-14(18-15)11-16(4)8-6-5-7-9-16/h13-14H,5-12H2,1-4H3/q+1/t14-,15+/m0/s1
InChIKeyLKFFEJQEUNZDOM-LSDHHAIUSA-N
XLogP2.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 751995) is 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is CC(C)C[C@]1(C)OC[C@H](C[N+]2(C)CCCCC2)O1.
What is the InChIKey of 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is LKFFEJQEUNZDOM-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H30NO2/c1-13(2)10-15(3)17-12-14(18-15)11-16(4)8-6-5-7-9-16/h13-14H,5-12H2,1-4H3/q+1/t14-,15+/m0/s1.
What are the key properties of 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 256.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 751995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).