potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)

C44H56KN7O13PdS3-2 — CID 58262509

IUPACpotassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)
SMILESCC[C@H]1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(/C(C)=N/CCCS(=O)(=O)[O-])c5C)[C@@H](C)[C@@H]4CCC(=O)NCCCS(=O)(=O)[O-])c(C(=O)NCCCS(=O)(=O)[O-])c3C.[K+].[Pd+2]
InChIInChI=1S/C44H61N7O13S3.K.Pd/c1-8-29-24(2)32-23-37-40(28(6)45-14-9-17-65(55,56)57)26(4)34(49-37)21-33-25(3)30(12-13-38(52)46-15-10-18-66(58,59)60)42(50-33)31(20-39(53)64-7)43-41(27(5)35(51-43)22-36(29)48-32)44(54)47-16-11-19-67(61,62)63;;/h21-25,29-30H,8-20H2,1-7H3,(H7,45,46,47,48,49,50,51,52,54,55,56,57,58,59,60,61,62,63);;/q;+1;+2/p-5/t24-,25+,29-,30+;;/m1../s1
InChIKeyQRNUFVBLAOWCBK-MKCKBKFTSA-I
MW1132.69 g/mol
LogP0.33
Rot. Bonds20

About potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)

potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+) (PubChem CID 58262509) has the molecular formula C44H56KN7O13PdS3-2 and a molecular weight of 1132.69 g/mol. Its IUPAC name is potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+).

Molecular Properties

Compound Namepotassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)
PubChem CID58262509
Molecular FormulaC44H56KN7O13PdS3-2
Molecular Weight1132.69 g/mol
Exact Mass1131.18
IUPAC Namepotassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)
SMILESCC[C@H]1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(/C(C)=N/CCCS(=O)(=O)[O-])c5C)[C@@H](C)[C@@H]4CCC(=O)NCCCS(=O)(=O)[O-])c(C(=O)NCCCS(=O)(=O)[O-])c3C.[K+].[Pd+2]
InChIInChI=1S/C44H61N7O13S3.K.Pd/c1-8-29-24(2)32-23-37-40(28(6)45-14-9-17-65(55,56)57)26(4)34(49-37)21-33-25(3)30(12-13-38(52)46-15-10-18-66(58,59)60)42(50-33)31(20-39(53)64-7)43-41(27(5)35(51-43)22-36(29)48-32)44(54)47-16-11-19-67(61,62)63;;/h21-25,29-30H,8-20H2,1-7H3,(H7,45,46,47,48,49,50,51,52,54,55,56,57,58,59,60,61,62,63);;/q;+1;+2/p-5/t24-,25+,29-,30+;;/m1../s1
InChIKeyQRNUFVBLAOWCBK-MKCKBKFTSA-I
XLogP0.33
TPSA322.44 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.69
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)?
The IUPAC name of potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+) (CID 58262509) is potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+).
What is the SMILES notation for potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)?
The canonical SMILES for potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+) is CC[C@H]1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(/C(C)=N/CCCS(=O)(=O)[O-])c5C)[C@@H](C)[C@@H]4CCC(=O)NCCCS(=O)(=O)[O-])c(C(=O)NCCCS(=O)(=O)[O-])c3C.[K+].[Pd+2].
What is the InChIKey of potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)?
The InChIKey is QRNUFVBLAOWCBK-MKCKBKFTSA-I. The full InChI is InChI=1S/C44H61N7O13S3.K.Pd/c1-8-29-24(2)32-23-37-40(28(6)45-14-9-17-65(55,56)57)26(4)34(49-37)21-33-25(3)30(12-13-38(52)46-15-10-18-66(58,59)60)42(50-33)31(20-39(53)64-7)43-41(27(5)35(51-43)22-36(29)48-32)44(54)47-16-11-19-67(61,62)63;;/h21-25,29-30H,8-20H2,1-7H3,(H7,45,46,47,48,49,50,51,52,54,55,56,57,58,59,60,61,62,63);;/q;+1;+2/p-5/t24-,25+,29-,30+;;/m1../s1.
What are the key properties of potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+)?
potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+) has a molecular weight of 1132.69 g/mol, XLogP of 0.33, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-[3-[(2S,3S,12R,13R)-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-[C-methyl-N-(3-sulfonatopropyl)carbonimidoyl]-18-(3-sulfonatopropylcarbamoyl)-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoylamino]propane-1-sulfonate;palladium(2+) is sourced from PubChem (CID 58262509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).