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Delequamine

CAT: 0127-BUP08114-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08114-02Size:10 mg
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CAS Number
119905-05-4
Synonyms
RS 15385-197
Purity
=98%
Smiles
S(C)(=O)(=O)N1[C@]2(C[C@]3(C=4C(=CC(OC)=CC4)CCN3C[C@]2(CCC1)[H])[H])[H]

Chemical Information

Delequamine

Delequamine is a small molecule drug. Delequamine has a monoisotopic molecular weight of 350.17 Da.

CAS Number119905-05-4
PubChem CID60713
IUPAC Name(8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
Molecular FormulaC18H26N2O3S
Molecular Weight350.5
XLogP2
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity561
SMILES
COC1=CC2=C(C=C1)[C@@H]3C[C@H]4[C@H](CCCN4S(=O)(=O)C)CN3CC2
InChI
InChI=1S/C18H26N2O3S/c1-23-15-5-6-16-13(10-15)7-9-19-12-14-4-3-8-20(24(2,21)22)17(14)11-18(16)19/h5-6,10,14,17-18H,3-4,7-9,11-12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKey
JKDBLHWERQWYKF-JLSDUUJJSA-N
Chemical Structure
2D Structure
2D structure of Delequamine
CAS: 119905-05-4
CID: 60713
Formula: C18H26N2O3S
MW: 350.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.5
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass350.16641387
Monoisotopic Mass350.16641387
Topological Polar Surface Area58.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M36152-01Delequamine
HY-106874ADelequamine (hydrochloride)
MBS5776862Delequamine HCl
HY-106874BRel-Delequamine

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