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Vatinoxan hydrochloride

CAT: 0926-FFA46638-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FFA46638-01Size:5 mg
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CAS Number
130466-38-5
MDL Number
MFCD08056257
Smiles
CS (=O) (=O) NCCN1C (=O) NCC12CCN3CCC4=C (C3C2) OC5=CC=CC=C45.Cl
Molecular Formula
C20H26N4O4S•HCl
Molecular Weight
455 g/mol
Controlled
No

Chemical Information

Methanesulfonamide, N-(2-((2R,12bs)-1,3,4,6,7,12b-hexahydro-2'-oxospiro(2H-benzofuro(2,3-a)quinolizine-2,4'-imidazolidin)-3'-yl)ethyl)-, hydrochloride (1:1)
CAS Number130466-38-5
PubChem CID182976
IUPAC NameN-[2-[(2R,12bS)-2'-oxospiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,5'-imidazolidine]-1'-yl]ethyl]methanesulfonamide;hydrochloride
Molecular FormulaC20H27ClN4O4S
Molecular Weight455.0
Topological Polar Surface Area103
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity756
SMILES
CS(=O)(=O)NCCN1C(=O)NC[C@]12CCN3CCC4=C([C@@H]3C2)OC5=CC=CC=C45.Cl
InChI
InChI=1S/C20H26N4O4S.ClH/c1-29(26,27)22-8-11-24-19(25)21-13-20(24)7-10-23-9-6-15-14-4-2-3-5-17(14)28-18(15)16(23)12-20;/h2-5,16,22H,6-13H2,1H3,(H,21,25);1H/t16-,20+;/m0./s1
InChIKey
UTMOWVIYZQWJHT-VASSOYJASA-N
Chemical Structure
2D Structure
2D structure of Methanesulfonamide, N-(2-((2R,12bs)-1,3,4,6,7,12b-hexahydro-2'-oxospiro(2H-benzofuro(2,3-a)quinolizine-2,4'-imidazolidin)-3'-yl)ethyl)-, hydrochloride (1:1)
CAS: 130466-38-5
CID: 182976
Formula: C20H27ClN4O4S
MW: 455.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass454.1441542
Monoisotopic Mass454.1441542
Topological Polar Surface Area103 Ų
Heavy Atom Count30
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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