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SNAP 5089

CAT: 0926-HGA06677-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-HGA06677-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
157066-77-8
Smiles
CC1=C (C (C (=C (N1) C) C (=O) OC) C2=CC=C (C=C2) [N+] (=O) [O-]) C (=O) NCCCN3CCC (CC3) (C4=CC=CC=C4) C5=CC=CC=C5.Cl
Molecular Formula
C36H41ClN4O5
Molecular Weight
645.2 g/mol
Controlled
No

Chemical Information

5-[[[3-(4,4-Diphenyl-1-piperidinyl)propyl]amino]carbonyl]-1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3-pyridinecarboxylic acid methyl ester hydrochloride
CAS Number157066-77-8
PubChem CID56972175
IUPAC Namemethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
Molecular FormulaC36H41ClN4O5
Molecular Weight645.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity1090
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5.Cl
InChI
InChI=1S/C36H40N4O5.ClH/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29;/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41);1H
InChIKey
MXELDPKESKXREN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[[[3-(4,4-Diphenyl-1-piperidinyl)propyl]amino]carbonyl]-1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3-pyridinecarboxylic acid methyl ester hydrochloride
CAS: 157066-77-8
CID: 56972175
Formula: C36H41ClN4O5
MW: 645.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight645.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass644.2765481
Monoisotopic Mass644.2765481
Topological Polar Surface Area116 Ų
Heavy Atom Count46
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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