lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate

C24H18LaN3O9 — CID 42644911

IUPAClanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate
SMILESCc1cc(=O)oc2c(/C=N\CC/N=C/c3c([O-])ccc4c(C)cc(=O)oc34)c([O-])ccc12.O=[N+]([O-])[O-].[La+3]
InChIInChI=1S/C24H20N2O6.La.NO3/c1-13-9-21(29)31-23-15(13)3-5-19(27)17(23)11-25-7-8-26-12-18-20(28)6-4-16-14(2)10-22(30)32-24(16)18;;2-1(3)4/h3-6,9-12,27-28H,7-8H2,1-2H3;;/q;+3;-1/p-2/b25-11-,26-12+;;
InChIKeyGVFQTKKSWMAEMV-HCPIHVLNSA-L
MW631.33 g/mol
LogP1.96
Rot. Bonds5

About lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate

lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate (PubChem CID 42644911) has the molecular formula C24H18LaN3O9 and a molecular weight of 631.33 g/mol. Its IUPAC name is lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate.

Molecular Properties

Compound Namelanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate
PubChem CID42644911
Molecular FormulaC24H18LaN3O9
Molecular Weight631.33 g/mol
Exact Mass631.01
IUPAC Namelanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate
SMILESCc1cc(=O)oc2c(/C=N\CC/N=C/c3c([O-])ccc4c(C)cc(=O)oc34)c([O-])ccc12.O=[N+]([O-])[O-].[La+3]
InChIInChI=1S/C24H20N2O6.La.NO3/c1-13-9-21(29)31-23-15(13)3-5-19(27)17(23)11-25-7-8-26-12-18-20(28)6-4-16-14(2)10-22(30)32-24(16)18;;2-1(3)4/h3-6,9-12,27-28H,7-8H2,1-2H3;;/q;+3;-1/p-2/b25-11-,26-12+;;
InChIKeyGVFQTKKSWMAEMV-HCPIHVLNSA-L
XLogP1.96
TPSA197.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-8-[[8-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573801
4-methyl-2-oxo-8-[(E)-(3-propyl-5-sulfido-1,2,4-triazol-4-yl)iminomethyl]chromen-7-olate;nickel(2+)
CID 25187056
copper;bis(4-methyl-2-oxo-8-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]chromen-7-olate);dihydrate
CID 46240250
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid
CID 89326110
7-hydroxy-8-[(3-hydroxy-2-pyridinyl)iminomethyl]-4-methylchromen-2-one
CID 155294759
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115
4-methyl-7,8-bis(prop-2-enoxy)chromen-2-one
CID 3998544
4-methyl-8-[C-methyl-N-[8-[1-(4-methyl-7-oxido-2-oxochromen-8-yl)ethylideneamino]naphthalen-1-yl]carbonimidoyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573821
4-methylpyrano[2,3-f]chromene-2,8-dione
CID 13165001
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
7-hydroxy-8-[(4-methoxyphenyl)iminomethyl]-4-methylchromen-2-one
CID 135799900

Frequently Asked Questions

What is the IUPAC name of lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate?
The IUPAC name of lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate (CID 42644911) is lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate.
What is the SMILES notation for lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate?
The canonical SMILES for lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate is Cc1cc(=O)oc2c(/C=N\CC/N=C/c3c([O-])ccc4c(C)cc(=O)oc34)c([O-])ccc12.O=[N+]([O-])[O-].[La+3].
What is the InChIKey of lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate?
The InChIKey is GVFQTKKSWMAEMV-HCPIHVLNSA-L. The full InChI is InChI=1S/C24H20N2O6.La.NO3/c1-13-9-21(29)31-23-15(13)3-5-19(27)17(23)11-25-7-8-26-12-18-20(28)6-4-16-14(2)10-22(30)32-24(16)18;;2-1(3)4/h3-6,9-12,27-28H,7-8H2,1-2H3;;/q;+3;-1/p-2/b25-11-,26-12+;;.
What are the key properties of lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate?
lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate has a molecular weight of 631.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum(3+);4-methyl-8-[2-[(4-methyl-7-oxido-2-oxochromen-8-yl)methylideneamino]ethyliminomethyl]-2-oxochromen-7-olate;nitrate is sourced from PubChem (CID 42644911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).