Omeprazole Impurity 120

CAT: 1299-RM-O132420-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-O132420-01Size:10 mg

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CAS Number

2760251-54-3

Synonyms

1,2-bis (6-methoxy-1H-benzo[d]imidazol-2-yl) disulfane

Molecular Formula

C16H14N4O2S2

Molecular Weight

358.43

Target Alternative Name

Omeprazole

Chemical Information

Esomeprazole impurity 124

CAS Number	2760251-54-3
PubChem CID	118428720
IUPAC Name	6-methoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
Molecular Formula	C16H14N4O2S2
Molecular Weight	358.4
XLogP	3.8
Topological Polar Surface Area	126
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	395

SMILES

COC1=CC2=C(C=C1)N=C(N2)SSC3=NC4=C(N3)C=C(C=C4)OC

InChI

InChI=1S/C16H14N4O2S2/c1-21-9-3-5-11-13(7-9)19-15(17-11)23-24-16-18-12-6-4-10(22-2)8-14(12)20-16/h3-8H,1-2H3,(H,17,19)(H,18,20)

InChIKey

JQEYLRHBOQGVIF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2760251-54-3

CID: 118428720

Formula: C16H14N4O2S2

MW: 358.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	358.4
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	358.05581805
Monoisotopic Mass	358.05581805
Topological Polar Surface Area	126 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	395
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	1
Compound Is Canonicalized	Yes