bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese

C38H36MnN2O4+2 — CID 50911167

IUPACbis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese
SMILESCc1ccc(/[NH+]=C(\O)c2cc3ccccc3cc2O)c(C)c1.Cc1ccc(/[NH+]=C(\O)c2cc3ccccc3cc2O)c(C)c1.[Mn]
InChIInChI=1S/2C19H17NO2.Mn/c2*1-12-7-8-17(13(2)9-12)20-19(22)16-10-14-5-3-4-6-15(14)11-18(16)21;/h2*3-11,21H,1-2H3,(H,20,22);/p+2
InChIKeyCYPDDSNJBQWEKK-UHFFFAOYSA-P
MW639.65 g/mol
LogP5.76
Rot. Bonds4

About bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese

bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese (PubChem CID 50911167) has the molecular formula C38H36MnN2O4+2 and a molecular weight of 639.65 g/mol. Its IUPAC name is bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese.

Molecular Properties

Compound Namebis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese
PubChem CID50911167
Molecular FormulaC38H36MnN2O4+2
Molecular Weight639.65 g/mol
Exact Mass639.20
IUPAC Namebis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese
SMILESCc1ccc(/[NH+]=C(\O)c2cc3ccccc3cc2O)c(C)c1.Cc1ccc(/[NH+]=C(\O)c2cc3ccccc3cc2O)c(C)c1.[Mn]
InChIInChI=1S/2C19H17NO2.Mn/c2*1-12-7-8-17(13(2)9-12)20-19(22)16-10-14-5-3-4-6-15(14)11-18(16)21;/h2*3-11,21H,1-2H3,(H,20,22);/p+2
InChIKeyCYPDDSNJBQWEKK-UHFFFAOYSA-P
XLogP5.76
TPSA108.86 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 55.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese?
The IUPAC name of bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese (CID 50911167) is bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese.
What is the SMILES notation for bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese?
The canonical SMILES for bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese is Cc1ccc(/[NH+]=C(\O)c2cc3ccccc3cc2O)c(C)c1.Cc1ccc(/[NH+]=C(\O)c2cc3ccccc3cc2O)c(C)c1.[Mn].
What is the InChIKey of bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese?
The InChIKey is CYPDDSNJBQWEKK-UHFFFAOYSA-P. The full InChI is InChI=1S/2C19H17NO2.Mn/c2*1-12-7-8-17(13(2)9-12)20-19(22)16-10-14-5-3-4-6-15(14)11-18(16)21;/h2*3-11,21H,1-2H3,(H,20,22);/p+2.
What are the key properties of bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese?
bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese has a molecular weight of 639.65 g/mol, XLogP of 5.76, 4 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2,4-dimethylphenyl)-[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]azanium);manganese is sourced from PubChem (CID 50911167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).