(1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride

C23H30ClNO3 — CID 17934

IUPAC(1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride
SMILESCCOC(C(=O)OCC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H29NO3.ClH/c1-3-27-23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22(25)26-18-19-14-16-24(2)17-15-19;/h4-13,19H,3,14-18H2,1-2H3;1H
InChIKeyQCTXOBUAOCVFKG-UHFFFAOYSA-N
MW403.95 g/mol
LogP-0.56
Rot. Bonds7

About (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride

(1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride (PubChem CID 17934) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride
PubChem CID17934
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name(1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride
SMILESCCOC(C(=O)OCC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H29NO3.ClH/c1-3-27-23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22(25)26-18-19-14-16-24(2)17-15-19;/h4-13,19H,3,14-18H2,1-2H3;1H
InChIKeyQCTXOBUAOCVFKG-UHFFFAOYSA-N
XLogP-0.56
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride (CID 17934) is (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride is CCOC(C(=O)OCC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride?
The InChIKey is QCTXOBUAOCVFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.ClH/c1-3-27-23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22(25)26-18-19-14-16-24(2)17-15-19;/h4-13,19H,3,14-18H2,1-2H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride?
(1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride has a molecular weight of 403.95 g/mol, XLogP of -0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 17934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).