3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate

C10H21N2O2+ — CID 7536556

IUPAC3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate
SMILESC[NH+]1CCC([NH+](C)CCC(=O)[O-])CC1
InChIInChI=1S/C10H20N2O2/c1-11-6-3-9(4-7-11)12(2)8-5-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)/p+1
InChIKeySNOACIUHABWAHG-UHFFFAOYSA-O
MW201.29 g/mol
LogP-3.68
Rot. Bonds4

About 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate

3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate (PubChem CID 7536556) has the molecular formula C10H21N2O2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate.

Molecular Properties

Compound Name3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate
PubChem CID7536556
Molecular FormulaC10H21N2O2+
Molecular Weight201.29 g/mol
Exact Mass201.16
IUPAC Name3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate
SMILESC[NH+]1CCC([NH+](C)CCC(=O)[O-])CC1
InChIInChI=1S/C10H20N2O2/c1-11-6-3-9(4-7-11)12(2)8-5-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)/p+1
InChIKeySNOACIUHABWAHG-UHFFFAOYSA-O
XLogP-3.68
TPSA49.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 5-3.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-dimethylpiperidin-1-ium acetate
CID 171571509
butanoate;1-methylpiperidin-1-ium
CID 67303574
2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate
CID 7258867
3-[cyclohexyl(ethyl)azaniumyl]propanoate
CID 42307541
3-(4-methylpiperazin-4-ium-1-yl)propanoate
CID 51589872
[(1S)-cyclohex-3-en-1-yl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 6938011
methyl-(1-methylpiperidin-1-ium-4-yl)-[(5-methylthiophen-2-yl)methyl]azanium
CID 6938410
copper;zinc;bis(butanedioate)
CID 159835693
2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate
CID 42260200
butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium
CID 139059168
3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate
CID 42310250
zinc bis(3-(dicyclohexylamino)propanoate)
CID 70302332

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate?
The IUPAC name of 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate (CID 7536556) is 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate.
What is the SMILES notation for 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate?
The canonical SMILES for 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate is C[NH+]1CCC([NH+](C)CCC(=O)[O-])CC1.
What is the InChIKey of 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate?
The InChIKey is SNOACIUHABWAHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O2/c1-11-6-3-9(4-7-11)12(2)8-5-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)/p+1.
What are the key properties of 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate?
3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate has a molecular weight of 201.29 g/mol, XLogP of -3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate is sourced from PubChem (CID 7536556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).