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

C38H41MnN2O12+3 — CID 16678055

IUPAC2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.[Mn]
InChIInChI=1S/C10H14N2.4C7H6O3.Mn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;4*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;4*1-4,8H,(H,9,10);/p+3/t10-;;;;;/m0...../s1
InChIKeyPQCHLOGDHUOBQB-SBNSJFICSA-Q
MW772.69 g/mol
LogP3.71
Rot. Bonds5

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

2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 16678055) has the molecular formula C38H41MnN2O12+3 and a molecular weight of 772.69 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
PubChem CID16678055
Molecular FormulaC38H41MnN2O12+3
Molecular Weight772.69 g/mol
Exact Mass772.20
IUPAC Name2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.[Mn]
InChIInChI=1S/C10H14N2.4C7H6O3.Mn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;4*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;4*1-4,8H,(H,9,10);/p+3/t10-;;;;;/m0...../s1
InChIKeyPQCHLOGDHUOBQB-SBNSJFICSA-Q
XLogP3.71
TPSA254.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.69
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of 2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CID 16678055) is 2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is CN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.[Mn].
What is the InChIKey of 2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The InChIKey is PQCHLOGDHUOBQB-SBNSJFICSA-Q. The full InChI is InChI=1S/C10H14N2.4C7H6O3.Mn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;4*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;4*1-4,8H,(H,9,10);/p+3/t10-;;;;;/m0...../s1.
What are the key properties of 2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 772.69 g/mol, XLogP of 3.71, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;tris((2-hydroxybenzoyl)oxidanium);manganese;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 16678055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).