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Manidipine Bis Analog

CAT: 1596-AR-M02493-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M02493-01Size:10 Units
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CAS Number
2227064-46-0
Synonyms
Bis (2- (4-benzhydrylpiperazin-1-yl) ethyl) 2,6-dimethyl-4- (3-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate
Molecular Formula
C53H58N6O6
Molecular Weight
875.06
API Name
Manidipine

Chemical Information

Manidipine Impurity 7
CAS Number2227064-46-0
PubChem CID169434186
IUPAC Namebis[2-(4-benzhydrylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Molecular FormulaC53H58N6O6
Molecular Weight875.1
XLogP8.6
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Heavy Atom Count65
Formal Charge0
Complexity1470
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OCCN6CCN(CC6)C(C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C53H58N6O6/c1-39-47(52(60)64-36-34-55-26-30-57(31-27-55)50(41-16-7-3-8-17-41)42-18-9-4-10-19-42)49(45-24-15-25-46(38-45)59(62)63)48(40(2)54-39)53(61)65-37-35-56-28-32-58(33-29-56)51(43-20-11-5-12-21-43)44-22-13-6-14-23-44/h3-25,38,49-51,54H,26-37H2,1-2H3
InChIKey
BKWNLWBTUAIVLY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Manidipine Impurity 7
CAS: 2227064-46-0
CID: 169434186
Formula: C53H58N6O6
MW: 875.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight875.1
XLogP38.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Exact Mass874.44178359
Monoisotopic Mass874.44178359
Topological Polar Surface Area123 Ų
Heavy Atom Count65
Formal Charge0
Complexity1470
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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