2-methyl-1-nonylpiperidin-1-ium acetate

C17H35NO2 — CID 171569648

IUPAC2-methyl-1-nonylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCC[NH+]1CCCCC1C
InChIInChI=1S/C15H31N.C2H4O2/c1-3-4-5-6-7-8-10-13-16-14-11-9-12-15(16)2;1-2(3)4/h15H,3-14H2,1-2H3;1H3,(H,3,4)
InChIKeyNQMDIUNXRSVSSR-UHFFFAOYSA-N
MW285.47 g/mol
LogP1.95
Rot. Bonds8

About 2-methyl-1-nonylpiperidin-1-ium acetate

2-methyl-1-nonylpiperidin-1-ium acetate (PubChem CID 171569648) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 2-methyl-1-nonylpiperidin-1-ium acetate.

Molecular Properties

Compound Name2-methyl-1-nonylpiperidin-1-ium acetate
PubChem CID171569648
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name2-methyl-1-nonylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCC[NH+]1CCCCC1C
InChIInChI=1S/C15H31N.C2H4O2/c1-3-4-5-6-7-8-10-13-16-14-11-9-12-15(16)2;1-2(3)4/h15H,3-14H2,1-2H3;1H3,(H,3,4)
InChIKeyNQMDIUNXRSVSSR-UHFFFAOYSA-N
XLogP1.95
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615796
2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
2-ethyl-1-pentylpiperidin-1-ium acetate
CID 171571293
1-decyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571295
1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571517
2-methyl-1-undecylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615303
1-butyl-2-propylpiperidin-1-ium acetate
CID 171570137
1-decylpyrrolidin-1-ium acetate
CID 171569626
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
1-heptyl-2-propylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615803
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nonylpiperidin-1-ium acetate?
The IUPAC name of 2-methyl-1-nonylpiperidin-1-ium acetate (CID 171569648) is 2-methyl-1-nonylpiperidin-1-ium acetate.
What is the SMILES notation for 2-methyl-1-nonylpiperidin-1-ium acetate?
The canonical SMILES for 2-methyl-1-nonylpiperidin-1-ium acetate is CC(=O)[O-].CCCCCCCCC[NH+]1CCCCC1C.
What is the InChIKey of 2-methyl-1-nonylpiperidin-1-ium acetate?
The InChIKey is NQMDIUNXRSVSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N.C2H4O2/c1-3-4-5-6-7-8-10-13-16-14-11-9-12-15(16)2;1-2(3)4/h15H,3-14H2,1-2H3;1H3,(H,3,4).
What are the key properties of 2-methyl-1-nonylpiperidin-1-ium acetate?
2-methyl-1-nonylpiperidin-1-ium acetate has a molecular weight of 285.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nonylpiperidin-1-ium acetate is sourced from PubChem (CID 171569648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).