bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)

C22H34MnN4O8 — CID 139088008

IUPACbis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)
SMILESNc1cccc(C(=O)[O-])c1.Nc1cccc(C(=O)[O-])c1.OCCNCCO.OCCNCCO.[Mn+2]
InChIInChI=1S/2C7H7NO2.2C4H11NO2.Mn/c2*8-6-3-1-2-5(4-6)7(9)10;2*6-3-1-5-2-4-7;/h2*1-4H,8H2,(H,9,10);2*5-7H,1-4H2;/q;;;;+2/p-2
InChIKeyXSORRWAGRNRZAG-UHFFFAOYSA-L
MW537.47 g/mol
LogP-3.62
Rot. Bonds10

About bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)

bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+) (PubChem CID 139088008) has the molecular formula C22H34MnN4O8 and a molecular weight of 537.47 g/mol. Its IUPAC name is bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+).

Molecular Properties

Compound Namebis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)
PubChem CID139088008
Molecular FormulaC22H34MnN4O8
Molecular Weight537.47 g/mol
Exact Mass537.18
IUPAC Namebis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)
SMILESNc1cccc(C(=O)[O-])c1.Nc1cccc(C(=O)[O-])c1.OCCNCCO.OCCNCCO.[Mn+2]
InChIInChI=1S/2C7H7NO2.2C4H11NO2.Mn/c2*8-6-3-1-2-5(4-6)7(9)10;2*6-3-1-5-2-4-7;/h2*1-4H,8H2,(H,9,10);2*5-7H,1-4H2;/q;;;;+2/p-2
InChIKeyXSORRWAGRNRZAG-UHFFFAOYSA-L
XLogP-3.62
TPSA237.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 5-3.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)?
The IUPAC name of bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+) (CID 139088008) is bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+).
What is the SMILES notation for bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)?
The canonical SMILES for bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+) is Nc1cccc(C(=O)[O-])c1.Nc1cccc(C(=O)[O-])c1.OCCNCCO.OCCNCCO.[Mn+2].
What is the InChIKey of bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)?
The InChIKey is XSORRWAGRNRZAG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7NO2.2C4H11NO2.Mn/c2*8-6-3-1-2-5(4-6)7(9)10;2*6-3-1-5-2-4-7;/h2*1-4H,8H2,(H,9,10);2*5-7H,1-4H2;/q;;;;+2/p-2.
What are the key properties of bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)?
bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+) has a molecular weight of 537.47 g/mol, XLogP of -3.62, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+) is sourced from PubChem (CID 139088008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).