3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate

C18H36NO2+ — CID 3122286

IUPAC3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESCC(C)CCCC(C)CCOC(=O)C[N+]1(C)CCCCC1
InChIInChI=1S/C18H36NO2/c1-16(2)9-8-10-17(3)11-14-21-18(20)15-19(4)12-6-5-7-13-19/h16-17H,5-15H2,1-4H3/q+1
InChIKeyFESWBDCXEBOLRE-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.01
Rot. Bonds9

About 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate

3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate (PubChem CID 3122286) has the molecular formula C18H36NO2+ and a molecular weight of 298.49 g/mol. Its IUPAC name is 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
PubChem CID3122286
Molecular FormulaC18H36NO2+
Molecular Weight298.49 g/mol
Exact Mass298.27
IUPAC Name3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESCC(C)CCCC(C)CCOC(=O)C[N+]1(C)CCCCC1
InChIInChI=1S/C18H36NO2/c1-16(2)9-8-10-17(3)11-14-21-18(20)15-19(4)12-6-5-7-13-19/h16-17H,5-15H2,1-4H3/q+1
InChIKeyFESWBDCXEBOLRE-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.01
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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Related Compounds

[(3S)-3,7-dimethyloctyl] 2-piperidin-1-ylacetate
CID 2255143
3,7-dimethyloctyl pentanoate
CID 3022687
3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122278
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
3,7,11,15-tetramethylhexadecyl 2-hydroxy-2-methylpropanoate
CID 166505156
3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate
CID 170167883
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
CID 91714977
3,7,11-trimethyldodecyl (E)-octadec-9-enoate
CID 166045700
dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium
CID 58133426

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate (CID 3122286) is 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate is CC(C)CCCC(C)CCOC(=O)C[N+]1(C)CCCCC1.
What is the InChIKey of 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The InChIKey is FESWBDCXEBOLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO2/c1-16(2)9-8-10-17(3)11-14-21-18(20)15-19(4)12-6-5-7-13-19/h16-17H,5-15H2,1-4H3/q+1.
What are the key properties of 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate has a molecular weight of 298.49 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 3122286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).