lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate

C23H36LaN5NiO17 — CID 139075236

About lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate

lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate (PubChem CID 139075236) has the molecular formula C23H36LaN5NiO17 and a molecular weight of 852.16 g/mol. Its IUPAC name is lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate.

Molecular Properties

• Compound Name: lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
• PubChem CID: 139075236
• Molecular Formula: C23H36LaN5NiO17
• Molecular Weight: 852.16 g/mol
• Exact Mass: 851.05
• IUPAC Name: lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
• SMILES: CO.CO.CO.CO.COc1cccc(/C=N/CCC/N=C/c2cccc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[La+3].[Ni+2]
• InChI: InChI=1S/C19H22N2O4.4CH4O.La.3NO3.Ni/c1-24-16-8-3-6-14(18(16)22)12-20-10-5-11-21-13-15-7-4-9-17(25-2)19(15)23;4*1-2;;3*2-1(3)4;/h3-4,6-9,12-13,22-23H,5,10-11H2,1-2H3;4*2H,1H3;;;;;/q;;;;;+3;3*-1;+2/p-2/b20-12+,21-13+
• InChIKey: WSLRZZFYDXRLMJ-XGDOFNPOSA-L
• XLogP: -0.51
• TPSA: 368.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.16
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate?

The IUPAC name of lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate (CID 139075236) is lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate.

What is the SMILES notation for lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate?

The canonical SMILES for lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate is CO.CO.CO.CO.COc1cccc(/C=N/CCC/N=C/c2cccc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[La+3].[Ni+2].

What is the InChIKey of lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate?

The InChIKey is WSLRZZFYDXRLMJ-XGDOFNPOSA-L. The full InChI is InChI=1S/C19H22N2O4.4CH4O.La.3NO3.Ni/c1-24-16-8-3-6-14(18(16)22)12-20-10-5-11-21-13-15-7-4-9-17(25-2)19(15)23;4*1-2;;3*2-1(3)4;/h3-4,6-9,12-13,22-23H,5,10-11H2,1-2H3;4*2H,1H3;;;;;/q;;;;;+3;3*-1;+2/p-2/b20-12+,21-13+;;;;;;;;;.

What are the key properties of lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate?

lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate has a molecular weight of 852.16 g/mol, XLogP of -0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate is sourced from PubChem (CID 139075236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).