dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)

C37H36K2MnN5O9S — CID 10463297

IUPACdipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)
SMILESCCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/C)[O-])/C=c3\[n-]/c(c(CCC(=O)[O-])c3C)=C(/CC(=O)OC)C3=N/C(=C\C1=N2)C(C)=C3C(=O)[N-]CCS(=O)(=O)[O-].[K+].[K+].[Mn+3]
InChIInChI=1S/C37H41N5O9S.2K.Mn/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;;;/h14-16H,8-13H2,1-7H3,(H5,38,39,40,41,42,43,44,45,47,48,49,50);;;/q;2*+1;+3/p-5/b25-16-,26-14-,27-14-,28-15-,29-15-,30-16-,35-24-,36-24-;;;
InChIKeyOLKOPIPAHKAHAJ-DRLIAFPHSA-I
MW859.92 g/mol
LogP-5.32
Rot. Bonds10

About dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)

dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+) (PubChem CID 10463297) has the molecular formula C37H36K2MnN5O9S and a molecular weight of 859.92 g/mol. Its IUPAC name is dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+).

Molecular Properties

Compound Namedipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)
PubChem CID10463297
Molecular FormulaC37H36K2MnN5O9S
Molecular Weight859.92 g/mol
Exact Mass859.09
IUPAC Namedipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)
SMILESCCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/C)[O-])/C=c3\[n-]/c(c(CCC(=O)[O-])c3C)=C(/CC(=O)OC)C3=N/C(=C\C1=N2)C(C)=C3C(=O)[N-]CCS(=O)(=O)[O-].[K+].[K+].[Mn+3]
InChIInChI=1S/C37H41N5O9S.2K.Mn/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;;;/h14-16H,8-13H2,1-7H3,(H5,38,39,40,41,42,43,44,45,47,48,49,50);;;/q;2*+1;+3/p-5/b25-16-,26-14-,27-14-,28-15-,29-15-,30-16-,35-24-,36-24-;;;
InChIKeyOLKOPIPAHKAHAJ-DRLIAFPHSA-I
XLogP-5.32
TPSA229.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.92
LogP ≤ 5-5.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+) with MolForge

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Related Compounds

dipotassium;zinc;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-[C-oxido-N-(2-sulfonatoethyl)carbonimidoyl]-22H-porphyrin-2-yl]propanoate
CID 135474888
magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate
CID 157010138
3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
CID 152764643
methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate
CID 163168511
methyl 3-[(16Z,21S,22S)-11-ethyl-16-(1-hydroxypropylidene)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate
CID 177490335
methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135405154
3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
CID 152764652
methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate
CID 177485129
3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
CID 152765252
methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate
CID 135979808
3-[3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(3-sulfopropylcarbamoyl)-22H-porphyrin-2-yl]propanoylamino]propane-1-sulfonic acid
CID 135600284
methyl (16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaene-3-carboxylate
CID 177472464

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)?
The IUPAC name of dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+) (CID 10463297) is dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+).
What is the SMILES notation for dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)?
The canonical SMILES for dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+) is CCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/C)[O-])/C=c3\[n-]/c(c(CCC(=O)[O-])c3C)=C(/CC(=O)OC)C3=N/C(=C\C1=N2)C(C)=C3C(=O)[N-]CCS(=O)(=O)[O-].[K+].[K+].[Mn+3].
What is the InChIKey of dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)?
The InChIKey is OLKOPIPAHKAHAJ-DRLIAFPHSA-I. The full InChI is InChI=1S/C37H41N5O9S.2K.Mn/c1-8-22-17(2)25-16-30-33(21(6)43)19(4)27(40-30)14-26-18(3)23(9-10-31(44)45)35(41-26)24(13-32(46)51-7)36-34(37(47)38-11-12-52(48,49)50)20(5)28(42-36)15-29(22)39-25;;;/h14-16H,8-13H2,1-7H3,(H5,38,39,40,41,42,43,44,45,47,48,49,50);;;/q;2*+1;+3/p-5/b25-16-,26-14-,27-14-,28-15-,29-15-,30-16-,35-24-,36-24-;;;.
What are the key properties of dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+)?
dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+) has a molecular weight of 859.92 g/mol, XLogP of -5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-[(8E)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-(1-oxidoethylidene)-18-(2-sulfonatoethylazanidylcarbonyl)porphyrin-21-id-2-yl]propanoate;manganese(3+) is sourced from PubChem (CID 10463297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).