4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium

C19H30N2O3+2 — CID 3318626

IUPAC4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
SMILESCC1C[NH+](C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC(C)O1
InChIInChI=1S/C19H28N2O3/c1-14-10-21(11-15(2)24-14)17-5-7-20(8-6-17)12-16-3-4-18-19(9-16)23-13-22-18/h3-4,9,14-15,17H,5-8,10-13H2,1-2H3/p+2
InChIKeyQSVVRKSMZYXKLO-UHFFFAOYSA-P
MW334.46 g/mol
LogP-0.35
Rot. Bonds3

About 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium

4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium (PubChem CID 3318626) has the molecular formula C19H30N2O3+2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
PubChem CID3318626
Molecular FormulaC19H30N2O3+2
Molecular Weight334.46 g/mol
Exact Mass334.22
IUPAC Name4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
SMILESCC1C[NH+](C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC(C)O1
InChIInChI=1S/C19H28N2O3/c1-14-10-21(11-15(2)24-14)17-5-7-20(8-6-17)12-16-3-4-18-19(9-16)23-13-22-18/h3-4,9,14-15,17H,5-8,10-13H2,1-2H3/p+2
InChIKeyQSVVRKSMZYXKLO-UHFFFAOYSA-P
XLogP-0.35
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
CID 5175836
(2R,6R)-2,6-dimethyl-4-[1-[(4-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 7354743
(2S,6S)-2,6-dimethyl-4-[1-[(4-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 7354744
4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol
CID 6980727
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 6925133
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium (CID 3318626) is 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium is CC1C[NH+](C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC(C)O1.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is QSVVRKSMZYXKLO-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H28N2O3/c1-14-10-21(11-15(2)24-14)17-5-7-20(8-6-17)12-16-3-4-18-19(9-16)23-13-22-18/h3-4,9,14-15,17H,5-8,10-13H2,1-2H3/p+2.
What are the key properties of 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium?
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 334.46 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 3318626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).