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79084-79-0 | calcium 2-ethylbutanoate- 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol(1:2:1)
CAS No: 79084-79-0 Catalog No: AG0053VE MDL No:
Product Description
Catalog Number:
AG0053VE
Chemical Name:
calcium 2-ethylbutanoate- 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol(1:2:1)
CAS Number:
79084-79-0
Molecular Formula:
C33H49CaClN2O6
Molecular Weight:
645.2830
IUPAC Name:
calcium;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;2-ethylbutanoate
InChI:
InChI=1S/C21H27ClN2O2.2C6H12O2.Ca/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;2*1-3-5(4-2)6(7)8;/h1-9,21,25H,10-17H2;2*5H,3-4H2,1-2H3,(H,7,8);/q;;;+2/p-2
InChI Key:
QHFBYDWPUPANPO-UHFFFAOYSA-L
SMILES:
CCC(C(=O)[O-])CC.CCC(C(=O)[O-])CC.OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.[Ca+2]
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
644.291g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
645.291g/mol
Monoisotopic Mass:
644.291g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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