ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate

C56H57MnN8O10+5 — CID 135484194

IUPACethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate
SMILESCCOC(=O)C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(=O)OCC)c3ccc([nH]3)c(-c3cccc[n+]3CC(=O)OCC)c3nc(c(-c4cccc[n+]4CC(=O)OCC)c4ccc1[nH]4)C=C3)C=C2.O.[Mn+2].[OH-]
InChIInChI=1S/C56H53N8O8.Mn.2H2O/c1-5-69-49(65)33-61-29-13-9-17-45(61)53-37-21-23-39(57-37)54(46-18-10-14-30-62(46)34-50(66)70-6-2)41-25-27-43(59-41)56(48-20-12-16-32-64(48)36-52(68)72-8-4)44-28-26-42(60-44)55(40-24-22-38(53)58-40)47-19-11-15-31-63(47)35-51(67)71-7-3;;;/h9-32H,5-8,33-36H2,1-4H3,(H,57,58,59,60);;2*1H2/q+3;+2;;/b53-37+,53-38+,54-39+,54-41+,55-40+,55-42+,56-43+,56-44+;;;
InChIKeyMDGQASLATQFUKW-BUPYOVRVSA-N
MW1057.06 g/mol
LogP5.72
Rot. Bonds16

About ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate

ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate (PubChem CID 135484194) has the molecular formula C56H57MnN8O10+5 and a molecular weight of 1057.06 g/mol. Its IUPAC name is ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate.

Molecular Properties

Compound Nameethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate
PubChem CID135484194
Molecular FormulaC56H57MnN8O10+5
Molecular Weight1057.06 g/mol
Exact Mass1056.36
IUPAC Nameethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate
SMILESCCOC(=O)C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(=O)OCC)c3ccc([nH]3)c(-c3cccc[n+]3CC(=O)OCC)c3nc(c(-c4cccc[n+]4CC(=O)OCC)c4ccc1[nH]4)C=C3)C=C2.O.[Mn+2].[OH-]
InChIInChI=1S/C56H53N8O8.Mn.2H2O/c1-5-69-49(65)33-61-29-13-9-17-45(61)53-37-21-23-39(57-37)54(46-18-10-14-30-62(46)34-50(66)70-6-2)41-25-27-43(59-41)56(48-20-12-16-32-64(48)36-52(68)72-8-4)44-28-26-42(60-44)55(40-24-22-38(53)58-40)47-19-11-15-31-63(47)35-51(67)71-7-3;;;/h9-32H,5-8,33-36H2,1-4H3,(H,57,58,59,60);;2*1H2/q+3;+2;;/b53-37+,53-38+,54-39+,54-41+,55-40+,55-42+,56-43+,56-44+;;;
InChIKeyMDGQASLATQFUKW-BUPYOVRVSA-N
XLogP5.72
TPSA239.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.06
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate with MolForge

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Related Compounds

ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate
CID 135484195
2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine
CID 140774636
manganese(3+);5,10,15,20-tetrakis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
CID 135453182
manganese(2+);5,10,15,20-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
CID 135873916
2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 58584368
N-(2-methoxyethyl)-2-[3-[10,15,20-tris[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetamide
CID 135953387
ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
CID 102393326
manganese(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride
CID 173074083
ethyl 2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)acetate
CID 136810706
5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin
CID 135953384
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate
CID 136805897
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate?
The IUPAC name of ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate (CID 135484194) is ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate.
What is the SMILES notation for ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate?
The canonical SMILES for ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate is CCOC(=O)C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(=O)OCC)c3ccc([nH]3)c(-c3cccc[n+]3CC(=O)OCC)c3nc(c(-c4cccc[n+]4CC(=O)OCC)c4ccc1[nH]4)C=C3)C=C2.O.[Mn+2].[OH-].
What is the InChIKey of ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate?
The InChIKey is MDGQASLATQFUKW-BUPYOVRVSA-N. The full InChI is InChI=1S/C56H53N8O8.Mn.2H2O/c1-5-69-49(65)33-61-29-13-9-17-45(61)53-37-21-23-39(57-37)54(46-18-10-14-30-62(46)34-50(66)70-6-2)41-25-27-43(59-41)56(48-20-12-16-32-64(48)36-52(68)72-8-4)44-28-26-42(60-44)55(40-24-22-38(53)58-40)47-19-11-15-31-63(47)35-51(67)71-7-3;;;/h9-32H,5-8,33-36H2,1-4H3,(H,57,58,59,60);;2*1H2/q+3;+2;;/b53-37+,53-38+,54-39+,54-41+,55-40+,55-42+,56-43+,56-44+;;;.
What are the key properties of ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate?
ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate has a molecular weight of 1057.06 g/mol, XLogP of 5.72, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate;manganese(2+);hydroxide;hydrate is sourced from PubChem (CID 135484194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).