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Ranitidine Impurity 2

CAT: 1596-AR-R01199-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-R01199-05Size:150
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CAS Number
72115-14-1
Synonyms
N- (2- (((5- ((dimethylamino) methyl) furan-2-yl) methyl) thio) ethyl) -1- (methylthio) -2-nitroethenamine
Molecular Formula
C13H21N3O3S2
Molecular Weight
331.45
API Name
Ranitidine

Chemical Information

(E)-N-[2-[[[5-[(Dimethylamino)methyl]-2-furyl]methyl]sulfanyl]ethyl]-1-(methylsulfanyl)-2-nitro-1-ethenamine
CAS Number72115-14-1
PubChem CID53427435
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
Molecular FormulaC13H21N3O3S2
Molecular Weight331.5
XLogP0.8
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count21
Formal Charge0
Complexity348
SMILES
CN(C)CC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])SC
InChI
InChI=1S/C13H21N3O3S2/c1-15(2)8-11-4-5-12(19-11)10-21-7-6-14-13(20-3)9-16(17)18/h4-5,9,14H,6-8,10H2,1-3H3
InChIKey
AOAHQGSFXWFCFB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (E)-N-[2-[[[5-[(Dimethylamino)methyl]-2-furyl]methyl]sulfanyl]ethyl]-1-(methylsulfanyl)-2-nitro-1-ethenamine
CAS: 72115-14-1
CID: 53427435
Formula: C13H21N3O3S2
MW: 331.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.5
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass331.10243389
Monoisotopic Mass331.10243389
Topological Polar Surface Area125 Ų
Heavy Atom Count21
Formal Charge0
Complexity348
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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