KC 12291 hydrochloride

CAT: 0024-sc-204028ASize: 50 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-204028ASize:50 mg

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CAS Number

181936-98-1

Chemical Information

KC 12291 Hydrochloride

CAS Number	181936-98-1
PubChem CID	22902387
IUPAC Name	N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine;hydrochloride
Molecular Formula	C22H28ClN3O3S
Molecular Weight	450.0
Topological Polar Surface Area	85
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Heavy Atom Count	30
Formal Charge	0
Complexity	453

SMILES

CN(CCCOC1=NSC(=N1)C2=CC=CC=C2)CCC3=CC(=C(C=C3)OC)OC.Cl

InChI

InChI=1S/C22H27N3O3S.ClH/c1-25(14-12-17-10-11-19(26-2)20(16-17)27-3)13-7-15-28-22-23-21(29-24-22)18-8-5-4-6-9-18;/h4-6,8-11,16H,7,12-15H2,1-3H3;1H

InChIKey

KIJPRQYBNQKUAU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 181936-98-1

CID: 22902387

Formula: C22H28ClN3O3S

MW: 450.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	450.0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	449.1539906
Monoisotopic Mass	449.1539906
Topological Polar Surface Area	85 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	453
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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