(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)

C40H35ClN3NiO3+ — CID 59721840

IUPAC(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
SMILESO=C(O)C(/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)C1CCCN1Cc1ccccc1)C(c1ccccc1)c1ccccc1.[Ni+2]
InChIInChI=1S/C40H36ClN3O3.Ni/c41-32-23-24-34(42-39(45)35-22-13-25-44(35)27-28-14-5-1-6-15-28)33(26-32)37(31-20-11-4-12-21-31)43-38(40(46)47)36(29-16-7-2-8-17-29)30-18-9-3-10-19-30;/h1-12,14-21,23-24,26,35-36,38H,13,22,25,27H2,(H2,42,43,45,46,47);/q;+2/p-1
InChIKeyWNVASSJQDRRZEE-UHFFFAOYSA-M
MW699.88 g/mol
LogP8.66
Rot. Bonds11

About (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)

(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) (PubChem CID 59721840) has the molecular formula C40H35ClN3NiO3+ and a molecular weight of 699.88 g/mol. Its IUPAC name is (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+).

Molecular Properties

Compound Name(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
PubChem CID59721840
Molecular FormulaC40H35ClN3NiO3+
Molecular Weight699.88 g/mol
Exact Mass698.17
IUPAC Name(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
SMILESO=C(O)C(/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)C1CCCN1Cc1ccccc1)C(c1ccccc1)c1ccccc1.[Ni+2]
InChIInChI=1S/C40H36ClN3O3.Ni/c41-32-23-24-34(42-39(45)35-22-13-25-44(35)27-28-14-5-1-6-15-28)33(26-32)37(31-20-11-4-12-21-31)43-38(40(46)47)36(29-16-7-2-8-17-29)30-18-9-3-10-19-30;/h1-12,14-21,23-24,26,35-36,38H,13,22,25,27H2,(H2,42,43,45,46,47);/q;+2/p-1
InChIKeyWNVASSJQDRRZEE-UHFFFAOYSA-M
XLogP8.66
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.88
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)?
The IUPAC name of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) (CID 59721840) is (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+).
What is the SMILES notation for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)?
The canonical SMILES for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) is O=C(O)C(/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)C1CCCN1Cc1ccccc1)C(c1ccccc1)c1ccccc1.[Ni+2].
What is the InChIKey of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)?
The InChIKey is WNVASSJQDRRZEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H36ClN3O3.Ni/c41-32-23-24-34(42-39(45)35-22-13-25-44(35)27-28-14-5-1-6-15-28)33(26-32)37(31-20-11-4-12-21-31)43-38(40(46)47)36(29-16-7-2-8-17-29)30-18-9-3-10-19-30;/h1-12,14-21,23-24,26,35-36,38H,13,22,25,27H2,(H2,42,43,45,46,47);/q;+2/p-1.
What are the key properties of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)?
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) has a molecular weight of 699.88 g/mol, XLogP of 8.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(1-carboxy-2,2-diphenylethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) is sourced from PubChem (CID 59721840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).