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96293-19-5 molecular structure
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(15R,19R)-19-benzyl-3,14-dioxo-6-phenyl-2-oxa-5$l^{5},13,19-triaza-1-nickelapentacyclo[11.6.0.0^{1,5}.0^{7,12}.0^{15,19}]nonadeca-5,7,9,11-tetraen-19-ium-5-ylium-1,1-diuide

ChemBase ID: 53163
Molecular Formular: C27H25N3NiO3
Molecular Mass: 498.1991
Monoisotopic Mass: 497.12493458
SMILES and InChIs

SMILES:
C1CC[C@H]2[N@+]1([Ni-2]13N(C2=O)c2c(cccc2)C(=[N+]1CC(=O)O3)c1ccccc1)Cc1ccccc1
Canonical SMILES:
O=C1C[N+]2=C(c3ccccc3)c3c(N4[Ni-2]2(O1)[N@+]1(CCC[C@@H]1C4=O)Cc1ccccc1)cccc3
InChI:
InChI=1S/C27H27N3O3.Ni/c31-25(32)18-28-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)29-27(33)24-16-9-17-30(24)19-20-10-3-1-4-11-20;/h1-8,10-15,24H,9,16-19H2,(H2,28,29,31,32,33);/q;+2/p-2/t24-;/m1./s1
InChIKey:
AXOAXZULMRICBL-GJFSDDNBSA-L

Cite this record

CBID:53163 http://www.chembase.cn/molecule-53163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(15R,19R)-19-benzyl-3,14-dioxo-6-phenyl-2-oxa-5$l^{5},13,19-triaza-1-nickelapentacyclo[11.6.0.0^{1,5}.0^{7,12}.0^{15,19}]nonadeca-5,7,9,11-tetraen-19-ium-5-ylium-1,1-diuide
IUPAC Traditional name
(15R,19R)-19-benzyl-3,14-dioxo-6-phenyl-2-oxa-5$l^{5},13,19-triaza-1-nickelapentacyclo[11.6.0.0^{1,5}.0^{7,12}.0^{15,19}]nonadeca-5,7,9,11-tetraen-19-ium-5-ylium-1,1-diuide
Synonyms
(S)-(o-(N-Benzylprolyl)amino)(phenyl)-methyleneiminoacetate
CAS Number
96293-19-5
MDL Number
MFCD12545921
PubChem SID
162057926
PubChem CID
71299300

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057929 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.508099  H Acceptors
H Donor LogD (pH = 5.5) -1.8089484 
LogD (pH = 7.4) -1.8089484  Log P -1.8089484 
Molar Refractivity 128.9706 cm3 Polarizability 51.439995 Å3
Polar Surface Area 49.62 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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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