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Clocapramine hydrochloride

CAT: 0926-KCA78962-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-KCA78962-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60789-62-0
Smiles
CC1=CC (=C (C=C1) NC (=O) CSC2=NC (=CC (=O) N2) C) C
Molecular Formula
C28H41Cl3N4O2
Molecular Weight
572 g/mol
Controlled
No

Chemical Information

Clocapramine dihydrochloride monohydrate
CAS Number60789-62-0
PubChem CID71300452
IUPAC Name1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride
Molecular FormulaC28H41Cl3N4O2
Molecular Weight572.0
Topological Polar Surface Area53.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity675
SMILES
C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N.O.Cl.Cl
InChI
InChI=1S/C28H37ClN4O.2ClH.H2O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32;;;/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34);2*1H;1H2
InChIKey
SWCNPPOGIXOVAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Clocapramine dihydrochloride monohydrate
CAS: 60789-62-0
CID: 71300452
Formula: C28H41Cl3N4O2
MW: 572.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass570.229510
Monoisotopic Mass570.229510
Topological Polar Surface Area53.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity675
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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