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8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; [2-(diphenylmethoxy)ethyl]dimethylamine
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ChemBase ID:
105426
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Molecular Formular:
C24H28ClN5O3
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Molecular Mass:
469.96382
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Monoisotopic Mass:
469.18806746
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SMILES and InChIs
SMILES:
CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)n(C)c2c([nH]c(Cl)n2)c1=O
Canonical SMILES:
Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C.CN(CCOC(c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)
InChIKey:
NFLLKCVHYJRNRH-UHFFFAOYSA-N
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Cite this record
CBID:105426 http://www.chembase.cn/molecule-105426.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; [2-(diphenylmethoxy)ethyl]dimethylamine
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IUPAC Traditional name
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diphenhydramine promethazine teoclate
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8-chlorotheophylline; diphenhydramine
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Synonyms
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Dramamine
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Amosyt
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Anautine
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Diphenhydrinate
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Travelin
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Vomex A
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DIMENHYDRINATE
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N-(2-Diphenylmethoxyethyl)-N,N-dimethylammonium 8-chlorotheophyllinate
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Dimenhydrinate
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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0.52368176
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LogD (pH = 7.4)
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2.174247
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Log P
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3.6519072
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Molar Refractivity
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79.927 cm3
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Polarizability
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31.40543 Å3
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Polar Surface Area
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12.47 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent