bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)

C54H52N6NiO6 — CID 139211162

IUPACbis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
SMILESO=C(O)C/N=C(\c1ccccc1)c1ccccc1/N=C(/[O-])C1CCCN1Cc1ccccc1.O=C(O)C/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])C1CCCN1Cc1ccccc1.[Ni+2]
InChIInChI=1S/2C27H27N3O3.Ni/c2*31-25(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;/h2*1-8,10-15,24H,9,16-19H2,(H,29,33)(H,31,32);/q;;+2/p-2/b2*28-26+;
InChIKeyAOPRZZXNTUCPMK-PLTQLCHKSA-L
MW939.74 g/mol
LogP7.32
Rot. Bonds16

About bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)

bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+) (PubChem CID 139211162) has the molecular formula C54H52N6NiO6 and a molecular weight of 939.74 g/mol. Its IUPAC name is bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+).

Molecular Properties

Compound Namebis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
PubChem CID139211162
Molecular FormulaC54H52N6NiO6
Molecular Weight939.74 g/mol
Exact Mass938.33
IUPAC Namebis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
SMILESO=C(O)C/N=C(\c1ccccc1)c1ccccc1/N=C(/[O-])C1CCCN1Cc1ccccc1.O=C(O)C/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])C1CCCN1Cc1ccccc1.[Ni+2]
InChIInChI=1S/2C27H27N3O3.Ni/c2*31-25(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;/h2*1-8,10-15,24H,9,16-19H2,(H,29,33)(H,31,32);/q;;+2/p-2/b2*28-26+;
InChIKeyAOPRZZXNTUCPMK-PLTQLCHKSA-L
XLogP7.32
TPSA176.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.74
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
CID 164979649
2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
CID 51354382
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)
CID 51032439
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)
CID 175787058
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)
CID 175741931
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)
CID 51354385
2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
CID 10907370
2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
CID 24987704
(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)
CID 175741932
2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
CID 140599504
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel
CID 91653758
2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)
CID 155291090

Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)?
The IUPAC name of bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+) (CID 139211162) is bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+).
What is the SMILES notation for bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)?
The canonical SMILES for bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+) is O=C(O)C/N=C(\c1ccccc1)c1ccccc1/N=C(/[O-])C1CCCN1Cc1ccccc1.O=C(O)C/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])C1CCCN1Cc1ccccc1.[Ni+2].
What is the InChIKey of bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)?
The InChIKey is AOPRZZXNTUCPMK-PLTQLCHKSA-L. The full InChI is InChI=1S/2C27H27N3O3.Ni/c2*31-25(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;/h2*1-8,10-15,24H,9,16-19H2,(H,29,33)(H,31,32);/q;;+2/p-2/b2*28-26+;.
What are the key properties of bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)?
bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+) has a molecular weight of 939.74 g/mol, XLogP of 7.32, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+) is sourced from PubChem (CID 139211162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).