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56131-49-8 molecular structure
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hydrogen dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine chloride

ChemBase ID: 815848
Molecular Formular: C13H22ClN4O3S-
Molecular Mass: 349.85678
Monoisotopic Mass: 349.11011426
SMILES and InChIs

SMILES:
[Cl-].CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1
Canonical SMILES:
CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.[Cl-]
InChI:
InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/p-1/b13-9+;
InChIKey:
GGWBHVILAJZWKJ-KJEVSKRMSA-M

Cite this record

CBID:815848 http://www.chembase.cn/molecule-815848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hydrogen dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine chloride
IUPAC Traditional name
hydrogen ranitidine chloride
Synonyms
RANITIDINE HYDROCHLORIDE
CAS Number
56131-49-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38864 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38864 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5419332  LogD (pH = 7.4) 0.22836117 
Log P 0.99077845  Molar Refractivity 94.1488 cm3
Polarizability 32.323387 Å3 Polar Surface Area 83.58 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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