(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)

C35H31BrClN3NiO3 — CID 175741932

About (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+) (PubChem CID 175741932) has the molecular formula C35H31BrClN3NiO3 and a molecular weight of 715.70 g/mol. Its IUPAC name is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+).

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)
• PubChem CID: 175741932
• Molecular Formula: C35H31BrClN3NiO3
• Molecular Weight: 715.70 g/mol
• Exact Mass: 713.06
• IUPAC Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)
• SMILES: CC(c1cc(Br)ccc1Cl)[C@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1)C(=O)[O-].[Ni+2]
• InChI: InChI=1S/C35H33BrClN3O3.Ni/c1-23(28-21-26(36)18-19-29(28)37)32(35(42)43)39-33(25-13-6-3-7-14-25)27-15-8-9-16-30(27)38-34(41)31-17-10-20-40(31)22-24-11-4-2-5-12-24;/h2-9,11-16,18-19,21,23,31-32H,10,17,20,22H2,1H3,(H,38,41)(H,42,43);/q;+2/p-2/b39-33+;/t23?,31-,32-;/m0./s1
• InChIKey: SSVYERGBZQCBBP-WGMIVCBGSA-L
• XLogP: 5.91
• TPSA: 91.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)?

The IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+) (CID 175741932) is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+).

What is the SMILES notation for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)?

The canonical SMILES for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+) is CC(c1cc(Br)ccc1Cl)[C@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1)C(=O)[O-].[Ni+2].

What is the InChIKey of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)?

The InChIKey is SSVYERGBZQCBBP-WGMIVCBGSA-L. The full InChI is InChI=1S/C35H33BrClN3O3.Ni/c1-23(28-21-26(36)18-19-29(28)37)32(35(42)43)39-33(25-13-6-3-7-14-25)27-15-8-9-16-30(27)38-34(41)31-17-10-20-40(31)22-24-11-4-2-5-12-24;/h2-9,11-16,18-19,21,23,31-32H,10,17,20,22H2,1H3,(H,38,41)(H,42,43);/q;+2/p-2/b39-33+;/t23?,31-,32-;/m0./s1.

What are the key properties of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+)?

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+) has a molecular weight of 715.70 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(5-bromo-2-chlorophenyl)butanoate;nickel(2+) is sourced from PubChem (CID 175741932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).