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1223573-42-9 molecular structure
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bis(1-benzyl-1,6-diazaspiro[3.3]heptane); oxalic acid

ChemBase ID: 65347
Molecular Formular: C26H34N4O4
Molecular Mass: 466.57256
Monoisotopic Mass: 466.25800559
SMILES and InChIs

SMILES:
N1(C2(CC1)CNC2)Cc1ccccc1.N1(C2(CC1)CNC2)Cc1ccccc1.C(=O)(C(=O)O)O
Canonical SMILES:
c1ccc(cc1)CN1CCC21CNC2.c1ccc(cc1)CN1CCC21CNC2.OC(=O)C(=O)O
InChI:
InChI=1S/2C12H16N2.C2H2O4/c2*1-2-4-11(5-3-1)8-14-7-6-12(14)9-13-10-12;3-1(4)2(5)6/h2*1-5,13H,6-10H2;(H,3,4)(H,5,6)
InChIKey:
HVUDRUUOMXDHMA-UHFFFAOYSA-N

Cite this record

CBID:65347 http://www.chembase.cn/molecule-65347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(1-benzyl-1,6-diazaspiro[3.3]heptane); oxalic acid
IUPAC Traditional name
bis(1-benzyl-1,6-diazaspiro[3.3]heptane); oxalic acid
Synonyms
1-Benzyl-1,6-diazaspiro[3.3]heptane hemioxalate
CAS Number
1223573-42-9
MDL Number
MFCD18782895
PubChem SID
162031086
PubChem CID
71299025

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9256299  LogD (pH = 7.4) -0.7810591 
Log P 1.2506849  Molar Refractivity 57.8123 cm3
Polarizability 23.010496 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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