(1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride

C24H32ClNO3 — CID 17969

IUPAC(1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride
SMILESCCCCOC(C(=O)OC1CCC[NH+](C)C1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H31NO3.ClH/c1-3-4-18-27-24(20-12-7-5-8-13-20,21-14-9-6-10-15-21)23(26)28-22-16-11-17-25(2)19-22;/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3;1H
InChIKeyUBJUUHXJJBMWDE-UHFFFAOYSA-N
MW417.98 g/mol
LogP-0.03
Rot. Bonds8

About (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride

(1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride (PubChem CID 17969) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride
PubChem CID17969
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name(1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride
SMILESCCCCOC(C(=O)OC1CCC[NH+](C)C1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H31NO3.ClH/c1-3-4-18-27-24(20-12-7-5-8-13-20,21-14-9-6-10-15-21)23(26)28-22-16-11-17-25(2)19-22;/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3;1H
InChIKeyUBJUUHXJJBMWDE-UHFFFAOYSA-N
XLogP-0.03
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 5-0.03
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 (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride (CID 17969) is (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride is CCCCOC(C(=O)OC1CCC[NH+](C)C1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride?
The InChIKey is UBJUUHXJJBMWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-3-4-18-27-24(20-12-7-5-8-13-20,21-14-9-6-10-15-21)23(26)28-22-16-11-17-25(2)19-22;/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride?
(1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride has a molecular weight of 417.98 g/mol, XLogP of -0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-3-yl) 2-butoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 17969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).