2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate

C26H42N2O4+2 — CID 167314913

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
SMILESCC(C)(OC(=O)Cc1cccc(CC(=O)OC(C)(C)C2CC[NH2+]CC2)c1)C1CC[NH2+]CC1
InChIInChI=1S/C26H40N2O4/c1-25(2,21-8-12-27-13-9-21)31-23(29)17-19-6-5-7-20(16-19)18-24(30)32-26(3,4)22-10-14-28-15-11-22/h5-7,16,21-22,27-28H,8-15,17-18H2,1-4H3/p+2
InChIKeyDCJMKVQCYKHZSQ-UHFFFAOYSA-P
MW446.63 g/mol
LogP1.36
Rot. Bonds8

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate

2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate (PubChem CID 167314913) has the molecular formula C26H42N2O4+2 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
PubChem CID167314913
Molecular FormulaC26H42N2O4+2
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
SMILESCC(C)(OC(=O)Cc1cccc(CC(=O)OC(C)(C)C2CC[NH2+]CC2)c1)C1CC[NH2+]CC1
InChIInChI=1S/C26H40N2O4/c1-25(2,21-8-12-27-13-9-21)31-23(29)17-19-6-5-7-20(16-19)18-24(30)32-26(3,4)22-10-14-28-15-11-22/h5-7,16,21-22,27-28H,8-15,17-18H2,1-4H3/p+2
InChIKeyDCJMKVQCYKHZSQ-UHFFFAOYSA-P
XLogP1.36
TPSA85.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate (CID 167314913) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate is CC(C)(OC(=O)Cc1cccc(CC(=O)OC(C)(C)C2CC[NH2+]CC2)c1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate?
The InChIKey is DCJMKVQCYKHZSQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H40N2O4/c1-25(2,21-8-12-27-13-9-21)31-23(29)17-19-6-5-7-20(16-19)18-24(30)32-26(3,4)22-10-14-28-15-11-22/h5-7,16,21-22,27-28H,8-15,17-18H2,1-4H3/p+2.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate has a molecular weight of 446.63 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate is sourced from PubChem (CID 167314913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).