[2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel

C30H30Cl2N3NiO3- — CID 153418936

About [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel

[2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (PubChem CID 153418936) has the molecular formula C30H30Cl2N3NiO3- and a molecular weight of 610.19 g/mol. Its IUPAC name is [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

Molecular Properties

• Compound Name: [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
• PubChem CID: 153418936
• Molecular Formula: C30H30Cl2N3NiO3-
• Molecular Weight: 610.19 g/mol
• Exact Mass: 608.10
• IUPAC Name: [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
• SMILES: CCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/C[C@@H](C(=O)O)c1ccc(Cl)cc1)c1ccccc1.[Ni]
• InChI: InChI=1S/C30H31Cl2N3O3.Ni/c1-3-35-17-7-16-30(35,2)29(38)34-26-15-14-23(32)18-24(26)27(21-8-5-4-6-9-21)33-19-25(28(36)37)20-10-12-22(31)13-11-20;/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H2,33,34,36,37,38);/p-1/t25-,30-;/m1./s1
• InChIKey: AZKUMNHPNQTZKQ-LHFNXRCHSA-M
• XLogP: 7.10
• TPSA: 84.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.19
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?

The IUPAC name of [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (CID 153418936) is [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

What is the SMILES notation for [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?

The canonical SMILES for [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is CCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/C[C@@H](C(=O)O)c1ccc(Cl)cc1)c1ccccc1.[Ni].

What is the InChIKey of [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?

The InChIKey is AZKUMNHPNQTZKQ-LHFNXRCHSA-M. The full InChI is InChI=1S/C30H31Cl2N3O3.Ni/c1-3-35-17-7-16-30(35,2)29(38)34-26-15-14-23(32)18-24(26)27(21-8-5-4-6-9-21)33-19-25(28(36)37)20-10-12-22(31)13-11-20;/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H2,33,34,36,37,38);/p-1/t25-,30-;/m1./s1.

What are the key properties of [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?

[2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel has a molecular weight of 610.19 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is sourced from PubChem (CID 153418936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).