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

C27H25ClN3NiO3+ — CID 59721837

IUPAC(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
SMILESO=C(O)C/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)C1CCCN1Cc1ccccc1.[Ni+2]
InChIInChI=1S/C27H26ClN3O3.Ni/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19;/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H2,29,30,32,33,34);/q;+2/p-1
InChIKeyKFPGVPKTJIWDEK-UHFFFAOYSA-M
MW533.66 g/mol
LogP5.46
Rot. Bonds8

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

(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) (PubChem CID 59721837) has the molecular formula C27H25ClN3NiO3+ and a molecular weight of 533.66 g/mol. Its IUPAC name is (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+).

Molecular Properties

Compound Name(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
PubChem CID59721837
Molecular FormulaC27H25ClN3NiO3+
Molecular Weight533.66 g/mol
Exact Mass532.09
IUPAC Name(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
SMILESO=C(O)C/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)C1CCCN1Cc1ccccc1.[Ni+2]
InChIInChI=1S/C27H26ClN3O3.Ni/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19;/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H2,29,30,32,33,34);/q;+2/p-1
InChIKeyKFPGVPKTJIWDEK-UHFFFAOYSA-M
XLogP5.46
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 55.46
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-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)?
The IUPAC name of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) (CID 59721837) is (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+).
What is the SMILES notation for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)?
The canonical SMILES for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) is O=C(O)C/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)C1CCCN1Cc1ccccc1.[Ni+2].
What is the InChIKey of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)?
The InChIKey is KFPGVPKTJIWDEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26ClN3O3.Ni/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19;/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H2,29,30,32,33,34);/q;+2/p-1.
What are the key properties of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)?
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) has a molecular weight of 533.66 g/mol, XLogP of 5.46, 8 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-(carboxymethyl)-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+) is sourced from PubChem (CID 59721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).