[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+)

C32H34N3NiO3+ — CID 140747009

About [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+)

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+) (PubChem CID 140747009) has the molecular formula C32H34N3NiO3+ and a molecular weight of 567.34 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+).

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+)
• PubChem CID: 140747009
• Molecular Formula: C32H34N3NiO3+
• Molecular Weight: 567.34 g/mol
• Exact Mass: 566.19
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+)
• SMILES: C#CCCC[C@@H](/N=C(\C1=CCCC=C1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni+2]
• InChI: InChI=1S/C32H35N3O3.Ni/c1-2-3-6-20-28(32(37)38)33-30(25-16-9-5-10-17-25)26-18-11-12-19-27(26)34-31(36)29-21-13-22-35(29)23-24-14-7-4-8-15-24;/h1,4,7-9,11-12,14-19,28-29H,3,5-6,10,13,20-23H2,(H2,33,34,36,37,38);/q;+2/p-1/t28-,29+;/m1./s1
• InChIKey: UYQYEWACSZWXQD-XZVFQGBBSA-M
• XLogP: 6.20
• TPSA: 84.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.34
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+)?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+) (CID 140747009) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+).

What is the SMILES notation for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+)?

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+) is C#CCCC[C@@H](/N=C(\C1=CCCC=C1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni+2].

What is the InChIKey of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+)?

The InChIKey is UYQYEWACSZWXQD-XZVFQGBBSA-M. The full InChI is InChI=1S/C32H35N3O3.Ni/c1-2-3-6-20-28(32(37)38)33-30(25-16-9-5-10-17-25)26-18-11-12-19-27(26)34-31(36)29-21-13-22-35(29)23-24-14-7-4-8-15-24;/h1,4,7-9,11-12,14-19,28-29H,3,5-6,10,13,20-23H2,(H2,33,34,36,37,38);/q;+2/p-1/t28-,29+;/m1./s1.

What are the key properties of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+)?

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+) has a molecular weight of 567.34 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R)-1-carboxyhex-5-ynyl]-C-cyclohexa-1,5-dien-1-ylcarbonimidoyl]phenyl]azanide;nickel(2+) is sourced from PubChem (CID 140747009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).