dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride

C20H40ClNO2 — CID 11222189

IUPACdodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+]1(C)CCCCC1.[Cl-]
InChIInChI=1S/C20H40NO2.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-23-20(22)19-21(2)16-13-12-14-17-21;/h3-19H2,1-2H3;1H/q+1;/p-1
InChIKeyCJBNBHDDTBVXDM-UHFFFAOYSA-M
MW362.00 g/mol
LogP2.09
Rot. Bonds13

About dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride

dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride (PubChem CID 11222189) has the molecular formula C20H40ClNO2 and a molecular weight of 362.00 g/mol. Its IUPAC name is dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride.

Molecular Properties

Compound Namedodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride
PubChem CID11222189
Molecular FormulaC20H40ClNO2
Molecular Weight362.00 g/mol
Exact Mass361.27
IUPAC Namedodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+]1(C)CCCCC1.[Cl-]
InChIInChI=1S/C20H40NO2.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-23-20(22)19-21(2)16-13-12-14-17-21;/h3-19H2,1-2H3;1H/q+1;/p-1
InChIKeyCJBNBHDDTBVXDM-UHFFFAOYSA-M
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.00
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

C19H38Ino2
CID 16192865
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
N-(2-ethoxy-2-oxoethyl)-N,N-dimethylhexadecan-1-aminium chloride
CID 22761786
Dodeconium
CID 19670
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, didecyl ester
CID 29016
Cyclododecyl 2-(piperidin-1-YL)acetate
CID 3753358
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, diheptyl ester
CID 23922
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, ditetradecyl ester
CID 29002
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, dihexadecyl ester
CID 29004
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, dinonyl ester
CID 29014
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, dioctyl ester
CID 34811
1-Piperidineacetic acid, decyl ester, hydrochloride
CID 3047187

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride?
The IUPAC name of dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride (CID 11222189) is dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride.
What is the SMILES notation for dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride?
The canonical SMILES for dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride is CCCCCCCCCCCCOC(=O)C[N+]1(C)CCCCC1.[Cl-].
What is the InChIKey of dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride?
The InChIKey is CJBNBHDDTBVXDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40NO2.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-23-20(22)19-21(2)16-13-12-14-17-21;/h3-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride?
dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride has a molecular weight of 362.00 g/mol, XLogP of 2.09, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride is sourced from PubChem (CID 11222189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).