2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)

C28H27N3NiO3S — CID 51354382

About 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)

2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) (PubChem CID 51354382) has the molecular formula C28H27N3NiO3S and a molecular weight of 544.30 g/mol. Its IUPAC name is 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+).

Molecular Properties

• Compound Name: 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
• PubChem CID: 51354382
• Molecular Formula: C28H27N3NiO3S
• Molecular Weight: 544.30 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
• SMILES: CSc1ccccc1CN1CCC[C@H]1/C([O-])=N/c1ccccc1/C(=N/CC(=O)[O-])c1ccccc1.[Ni+2]
• InChI: InChI=1S/C28H29N3O3S.Ni/c1-35-25-16-8-5-12-21(25)19-31-17-9-15-24(31)28(34)30-23-14-7-6-13-22(23)27(29-18-26(32)33)20-10-3-2-4-11-20;/h2-8,10-14,16,24H,9,15,17-19H2,1H3,(H,30,34)(H,32,33);/q;+2/p-2/b29-27+;/t24-;/m0./s1
• InChIKey: IADPVVCLALNGRI-SDRGYGPRSA-L
• XLogP: 3.05
• TPSA: 91.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.30
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)?

The IUPAC name of 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) (CID 51354382) is 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+).

What is the SMILES notation for 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)?

The canonical SMILES for 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) is CSc1ccccc1CN1CCC[C@H]1/C([O-])=N/c1ccccc1/C(=N/CC(=O)[O-])c1ccccc1.[Ni+2].

What is the InChIKey of 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)?

The InChIKey is IADPVVCLALNGRI-SDRGYGPRSA-L. The full InChI is InChI=1S/C28H29N3O3S.Ni/c1-35-25-16-8-5-12-21(25)19-31-17-9-15-24(31)28(34)30-23-14-7-6-13-22(23)27(29-18-26(32)33)20-10-3-2-4-11-20;/h2-8,10-14,16,24H,9,15,17-19H2,1H3,(H,30,34)(H,32,33);/q;+2/p-2/b29-27+;/t24-;/m0./s1.

What are the key properties of 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)?

2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) has a molecular weight of 544.30 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) is sourced from PubChem (CID 51354382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).