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2,2’-Methylene Bis[Ranitidine]

CAT: 0572-TRC-M304005-10MGSize: 10 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-M304005-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
207592-21-0
Synonyms
Ranitidine Hydrochloride Imp. I (EP); Ranitidine Imp. I (EP); 2,2'-Methylenebis[N-[2-[[[5-[(dimethyl-amino)methyl]furan-2-yl]methyl]sulphanyl]ethyl]-N'-methyl-2-nitroethene-1,1-diamine]; AH 24065A; Ph Eur Ranitidine Impurity I; Ranitidine formaldehyde adduct (AH24065); formaldehyde adduct (AH 24065A); Ranitidine Hydrochloride Impurity I; Ranitidine Impurity I
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CN\C(=C(\C\C(=C(\NC)/NCCSCc1oc(CN(C)C)cc1)\[N+](=O)[O-])/[N+](=O)[O-])\NCCSCc2oc(CN(C)C)cc2
Molecular Formula
C27 H44 N8 O6 S2
Molecular Weight
640.82
InChI
InChI=1S/C27H44N8O6S2/c1-28-26(30-11-13-42-18-22-9-7-20(40-22)16-32(3)4)24(34(36)37)15-25(35(38)39)27(29-2)31-12-14-43-19-23-10-8-21(41-23)17-33(5)6/h7-10,28-31H,11-19H2,1-6H3/b26-24+,27-25+
Additionnal Information
IUPAC name: (1E,4E)-1-N',5-N'-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N,5-N-dimethyl-2,4-dinitropenta-1,4-diene-1,1,5,5-tetramine
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

2,2'-Methylene bis(ranitidine)
CAS Number207592-21-0
PubChem CID72941760
IUPAC Name1-N',5-N'-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N,5-N-dimethyl-2,4-dinitropenta-1,4-diene-1,1,5,5-tetramine
Molecular FormulaC27H44N8O6S2
Molecular Weight640.8
XLogP3.3
Topological Polar Surface Area223
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Heavy Atom Count43
Formal Charge0
Complexity856
SMILES
CNC(=C(CC(=C(NC)NCCSCC1=CC=C(O1)CN(C)C)[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C
InChI
InChI=1S/C27H44N8O6S2/c1-28-26(30-11-13-42-18-22-9-7-20(40-22)16-32(3)4)24(34(36)37)15-25(35(38)39)27(29-2)31-12-14-43-19-23-10-8-21(41-23)17-33(5)6/h7-10,28-31H,11-19H2,1-6H3
InChIKey
DHFGZFWSNTVORH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2'-Methylene bis(ranitidine)
CAS: 207592-21-0
CID: 72941760
Formula: C27H44N8O6S2
MW: 640.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.8
XLogP33.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Exact Mass640.28252350
Monoisotopic Mass640.28252350
Topological Polar Surface Area223 Ų
Heavy Atom Count43
Formal Charge0
Complexity856
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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