5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)

C60H67F6MnN8O4+3 — CID 58503634

IUPAC5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)
SMILESCCOCCCN1CCCC(c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)C1.[Mn+2]
InChIInChI=1S/C60H67F6N8O4.Mn/c1-3-75-33-9-29-71-25-5-13-43(37-71)55-47-17-18-48(67-47)56(44-14-6-26-72(38-44)30-10-34-76-4-2)50-20-22-52(69-50)58(46-16-8-28-74(40-46)32-12-36-78-42-60(64,65)66)54-24-23-53(70-54)57(51-21-19-49(55)68-51)45-15-7-27-73(39-45)31-11-35-77-41-59(61,62)63;/h5,7-8,13,15-25,27-28,37,39-40,44H,3-4,6,9-12,14,26,29-36,38,41-42H2,1-2H3;/q+1;+2/b55-47-,55-49-,56-48-,56-50-,57-51-,57-53-,58-52-,58-54-;
InChIKeyVEHGMBOZTWISNQ-IGODVLIWSA-N
MW1133.17 g/mol
LogP10.75
Rot. Bonds24

About 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)

5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+) (PubChem CID 58503634) has the molecular formula C60H67F6MnN8O4+3 and a molecular weight of 1133.17 g/mol. Its IUPAC name is 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+).

Molecular Properties

Compound Name5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)
PubChem CID58503634
Molecular FormulaC60H67F6MnN8O4+3
Molecular Weight1133.17 g/mol
Exact Mass1132.46
IUPAC Name5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)
SMILESCCOCCCN1CCCC(c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)C1.[Mn+2]
InChIInChI=1S/C60H67F6N8O4.Mn/c1-3-75-33-9-29-71-25-5-13-43(37-71)55-47-17-18-48(67-47)56(44-14-6-26-72(38-44)30-10-34-76-4-2)50-20-22-52(69-50)58(46-16-8-28-74(40-46)32-12-36-78-42-60(64,65)66)54-24-23-53(70-54)57(51-21-19-49(55)68-51)45-15-7-27-73(39-45)31-11-35-77-41-59(61,62)63;/h5,7-8,13,15-25,27-28,37,39-40,44H,3-4,6,9-12,14,26,29-36,38,41-42H2,1-2H3;/q+1;+2/b55-47-,55-49-,56-48-,56-50-,57-51-,57-53-,58-52-,58-54-;
InChIKeyVEHGMBOZTWISNQ-IGODVLIWSA-N
XLogP10.75
TPSA105.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.17
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)?
The IUPAC name of 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+) (CID 58503634) is 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+).
What is the SMILES notation for 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)?
The canonical SMILES for 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+) is CCOCCCN1CCCC(c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC(F)(F)F)c5)c5ccc2[n-]5)C=C4)C=C3)C1.[Mn+2].
What is the InChIKey of 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)?
The InChIKey is VEHGMBOZTWISNQ-IGODVLIWSA-N. The full InChI is InChI=1S/C60H67F6N8O4.Mn/c1-3-75-33-9-29-71-25-5-13-43(37-71)55-47-17-18-48(67-47)56(44-14-6-26-72(38-44)30-10-34-76-4-2)50-20-22-52(69-50)58(46-16-8-28-74(40-46)32-12-36-78-42-60(64,65)66)54-24-23-53(70-54)57(51-21-19-49(55)68-51)45-15-7-27-73(39-45)31-11-35-77-41-59(61,62)63;/h5,7-8,13,15-25,27-28,37,39-40,44H,3-4,6,9-12,14,26,29-36,38,41-42H2,1-2H3;/q+1;+2/b55-47-,55-49-,56-48-,56-50-,57-51-,57-53-,58-52-,58-54-;.
What are the key properties of 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+)?
5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+) has a molecular weight of 1133.17 g/mol, XLogP of 10.75, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-ethoxypropyl)piperidin-3-yl]-10-[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-15,20-bis[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-21,23-diide;manganese(2+) is sourced from PubChem (CID 58503634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).