2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

C31H34MnN2O9+4 — CID 16678052

IUPAC2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.[Mn+2]
InChIInChI=1S/C10H14N2.3C7H6O3.Mn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;3*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;3*1-4,8H,(H,9,10);/q;;;;+2/p+2/t10-;;;;/m0..../s1
InChIKeyQWRJNWCHYPGFDW-CZEDPBFNSA-P
MW633.56 g/mol
LogP3.45
Rot. Bonds4

About 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 16678052) has the molecular formula C31H34MnN2O9+4 and a molecular weight of 633.56 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
PubChem CID16678052
Molecular FormulaC31H34MnN2O9+4
Molecular Weight633.56 g/mol
Exact Mass633.16
IUPAC Name2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.[Mn+2]
InChIInChI=1S/C10H14N2.3C7H6O3.Mn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;3*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;3*1-4,8H,(H,9,10);/q;;;;+2/p+2/t10-;;;;/m0..../s1
InChIKeyQWRJNWCHYPGFDW-CZEDPBFNSA-P
XLogP3.45
TPSA194.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.56
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CID 16678052) is 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is CN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.[Mn+2].
What is the InChIKey of 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The InChIKey is QWRJNWCHYPGFDW-CZEDPBFNSA-P. The full InChI is InChI=1S/C10H14N2.3C7H6O3.Mn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;3*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;3*1-4,8H,(H,9,10);/q;;;;+2/p+2/t10-;;;;/m0..../s1.
What are the key properties of 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 633.56 g/mol, XLogP of 3.45, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese(2+);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 16678052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).