[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate

C45H56N2O4+2 — CID 56610032

IUPAC[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
SMILESC[N+]1(CCCCC[N+]2(C)CCC(OC(=O)C(c3ccccc3)c3ccccc3)CC2)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C45H56N2O4/c1-46(32-26-40(27-33-46)50-44(48)42(36-18-8-3-9-19-36)37-20-10-4-11-21-37)30-16-7-17-31-47(2)34-28-41(29-35-47)51-45(49)43(38-22-12-5-13-23-38)39-24-14-6-15-25-39/h3-6,8-15,18-25,40-43H,7,16-17,26-35H2,1-2H3/q+2
InChIKeyMBQWCQHMTGDFOC-UHFFFAOYSA-N
MW688.95 g/mol
LogP8.13
Rot. Bonds14

About [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate

[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate (PubChem CID 56610032) has the molecular formula C45H56N2O4+2 and a molecular weight of 688.95 g/mol. Its IUPAC name is [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
PubChem CID56610032
Molecular FormulaC45H56N2O4+2
Molecular Weight688.95 g/mol
Exact Mass688.42
IUPAC Name[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
SMILESC[N+]1(CCCCC[N+]2(C)CCC(OC(=O)C(c3ccccc3)c3ccccc3)CC2)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C45H56N2O4/c1-46(32-26-40(27-33-46)50-44(48)42(36-18-8-3-9-19-36)37-20-10-4-11-21-37)30-16-7-17-31-47(2)34-28-41(29-35-47)51-45(49)43(38-22-12-5-13-23-38)39-24-14-6-15-25-39/h3-6,8-15,18-25,40-43H,7,16-17,26-35H2,1-2H3/q+2
InChIKeyMBQWCQHMTGDFOC-UHFFFAOYSA-N
XLogP8.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1,2,6-trimethylpiperidin-4-yl) 2,2-diphenylacetate;hydrochloride
CID 138400545
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
(1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate
CID 10768844
(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
CID 91041192
(1-ethylpiperidin-3-yl) 2,2-diphenylacetate;hydrobromide
CID 67518430
(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
CID 157204595
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940
[1-(cyclohexanecarbonyl)piperidin-4-yl] 2,2-diphenylacetate
CID 67886001
(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate
CID 75218268
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate
CID 126960149
(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate
CID 140522919

Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate?
The IUPAC name of [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate (CID 56610032) is [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate.
What is the SMILES notation for [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate?
The canonical SMILES for [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate is C[N+]1(CCCCC[N+]2(C)CCC(OC(=O)C(c3ccccc3)c3ccccc3)CC2)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate?
The InChIKey is MBQWCQHMTGDFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N2O4/c1-46(32-26-40(27-33-46)50-44(48)42(36-18-8-3-9-19-36)37-20-10-4-11-21-37)30-16-7-17-31-47(2)34-28-41(29-35-47)51-45(49)43(38-22-12-5-13-23-38)39-24-14-6-15-25-39/h3-6,8-15,18-25,40-43H,7,16-17,26-35H2,1-2H3/q+2.
What are the key properties of [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate?
[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate has a molecular weight of 688.95 g/mol, XLogP of 8.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate is sourced from PubChem (CID 56610032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).