calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate

C42H52CaCl2N4O8 — CID 24997095

IUPACcalcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate
SMILESO.O.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.[Ca+2]
InChIInChI=1S/2C21H25ClN2O3.Ca.2H2O/c2*22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;;;/h2*1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);;2*1H2/q;;+2;;/p-2/t2*21-;;;/m00.../s1
InChIKeyZSOFIRSHHGJKFO-QJOPACOMSA-L
MW851.88 g/mol
LogP3.64
Rot. Bonds16

About calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate

calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate (PubChem CID 24997095) has the molecular formula C42H52CaCl2N4O8 and a molecular weight of 851.88 g/mol. Its IUPAC name is calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate.

Molecular Properties

Compound Namecalcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate
PubChem CID24997095
Molecular FormulaC42H52CaCl2N4O8
Molecular Weight851.88 g/mol
Exact Mass850.28
IUPAC Namecalcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate
SMILESO.O.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.[Ca+2]
InChIInChI=1S/2C21H25ClN2O3.Ca.2H2O/c2*22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;;;/h2*1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);;2*1H2/q;;+2;;/p-2/t2*21-;;;/m00.../s1
InChIKeyZSOFIRSHHGJKFO-QJOPACOMSA-L
XLogP3.64
TPSA193.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500851.88
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate?
The IUPAC name of calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate (CID 24997095) is calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate.
What is the SMILES notation for calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate?
The canonical SMILES for calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate is O.O.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.[Ca+2].
What is the InChIKey of calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate?
The InChIKey is ZSOFIRSHHGJKFO-QJOPACOMSA-L. The full InChI is InChI=1S/2C21H25ClN2O3.Ca.2H2O/c2*22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;;;/h2*1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);;2*1H2/q;;+2;;/p-2/t2*21-;;;/m00.../s1.
What are the key properties of calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate?
calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate has a molecular weight of 851.88 g/mol, XLogP of 3.64, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate);dihydrate is sourced from PubChem (CID 24997095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).