(2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride

C16H31ClNO2- — CID 51371198

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride
SMILESCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.[Cl-]
InChIInChI=1S/C16H31NO2.ClH/c1-6-7-8-9-10-14(18)19-13-11-15(2,3)17-16(4,5)12-13;/h13,17H,6-12H2,1-5H3;1H/p-1
InChIKeyXIDDVJIJIFWGIX-UHFFFAOYSA-M
MW304.88 g/mol
LogP0.81
Rot. Bonds6

About (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride

(2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride (PubChem CID 51371198) has the molecular formula C16H31ClNO2- and a molecular weight of 304.88 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride
PubChem CID51371198
Molecular FormulaC16H31ClNO2-
Molecular Weight304.88 g/mol
Exact Mass304.20
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride
SMILESCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.[Cl-]
InChIInChI=1S/C16H31NO2.ClH/c1-6-7-8-9-10-14(18)19-13-11-15(2,3)17-16(4,5)12-13;/h13,17H,6-12H2,1-5H3;1H/p-1
InChIKeyXIDDVJIJIFWGIX-UHFFFAOYSA-M
XLogP0.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.88
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride (CID 51371198) is (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride is CCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.[Cl-].
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride?
The InChIKey is XIDDVJIJIFWGIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31NO2.ClH/c1-6-7-8-9-10-14(18)19-13-11-15(2,3)17-16(4,5)12-13;/h13,17H,6-12H2,1-5H3;1H/p-1.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride?
(2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride has a molecular weight of 304.88 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) heptanoate chloride is sourced from PubChem (CID 51371198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).