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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

methyl (3Z)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrazole-4-carboxylate;nickel(2+);diperchlorate;dihydrate

[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.COC(=O)c1c(C)[nH]n(c1=C1C=CC=CC1=O)c1nc2c(s1)cccc2.COC(=O)c1c(C)[nH]n(c1=C1C=CC=CC1=O)c1nc2c(s1)cccc2.O.O.[Ni+2] Request for Quotation
Chemical Name: methyl (3Z)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrazole-4-carboxylate;nickel(2+);diperchlorate;dihydrate
CAS Number:
Product Number: AGN-PC-0BFDZH
Synonyms:
MDL No:
Molecular Formula: C38H34Cl2N6NiO16S2
Molecular Weight: 1024.43656

Identification/Properties

Computed Properties
Molecular Weight:
527.182g/mol
XLogP3:
7.6
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
8
Rotatable Bond Count:
0
Exact Mass:
529.616g/mol
Monoisotopic Mass:
531.617g/mol
Topological Polar Surface Area:
173A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
36.8
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
5
Compound Is Canonicalized:
Yes

Safety Information

NMR Spectrum

Other Analytical Data

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Chemical Structure


The chemical structure of [(3S)-3-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrrolidin-1-yl]methylidene-dimethylazanium (C16H24N3O4+) is quite complex and involves several stereocenters. Unfortunately, the structure is too complex to be accurately represented here in text form. However, it describes a molecule with a pyrrolidinyl group and a quaternary ammonium cation, along with a bicyclic heptene lactam moiety.