2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate

C8H17N2O2+ — CID 7258867

IUPAC2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate
SMILESC[NH+]1CCC([NH2+]CC(=O)[O-])CC1
InChIInChI=1S/C8H16N2O2/c1-10-4-2-7(3-5-10)9-6-8(11)12/h7,9H,2-6H2,1H3,(H,11,12)/p+1
InChIKeyIGLKNWNXIUIHEG-UHFFFAOYSA-O
MW173.24 g/mol
LogP-4.02
Rot. Bonds3

About 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate

2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate (PubChem CID 7258867) has the molecular formula C8H17N2O2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate
PubChem CID7258867
Molecular FormulaC8H17N2O2+
Molecular Weight173.24 g/mol
Exact Mass173.13
IUPAC Name2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate
SMILESC[NH+]1CCC([NH2+]CC(=O)[O-])CC1
InChIInChI=1S/C8H16N2O2/c1-10-4-2-7(3-5-10)9-6-8(11)12/h7,9H,2-6H2,1H3,(H,11,12)/p+1
InChIKeyIGLKNWNXIUIHEG-UHFFFAOYSA-O
XLogP-4.02
TPSA61.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-4.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate?
The IUPAC name of 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate (CID 7258867) is 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate.
What is the SMILES notation for 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate?
The canonical SMILES for 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate is C[NH+]1CCC([NH2+]CC(=O)[O-])CC1.
What is the InChIKey of 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate?
The InChIKey is IGLKNWNXIUIHEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O2/c1-10-4-2-7(3-5-10)9-6-8(11)12/h7,9H,2-6H2,1H3,(H,11,12)/p+1.
What are the key properties of 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate?
2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate has a molecular weight of 173.24 g/mol, XLogP of -4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate is sourced from PubChem (CID 7258867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).