potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride

C34H38KN4NaO6 — CID 173050571

IUPACpotassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride
SMILESC=CC1=C(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[H-].[H-].[K+].[Na+]
InChIInChI=1S/C34H36N4O6.K.Na.2H/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;;/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44);;;;/q;2*+1;2*-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-;;;;/t17-,21-;;;;/m0..../s1
InChIKeyZPYFCBFMPJAOSM-LZOTXLHHSA-N
MW660.79 g/mol
LogP0.92
Rot. Bonds8

About potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride

potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride (PubChem CID 173050571) has the molecular formula C34H38KN4NaO6 and a molecular weight of 660.79 g/mol. Its IUPAC name is potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride.

Molecular Properties

Compound Namepotassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride
PubChem CID173050571
Molecular FormulaC34H38KN4NaO6
Molecular Weight660.79 g/mol
Exact Mass660.23
IUPAC Namepotassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride
SMILESC=CC1=C(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[H-].[H-].[K+].[Na+]
InChIInChI=1S/C34H36N4O6.K.Na.2H/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;;/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44);;;;/q;2*+1;2*-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-;;;;/t17-,21-;;;;/m0..../s1
InChIKeyZPYFCBFMPJAOSM-LZOTXLHHSA-N
XLogP0.92
TPSA169.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride?
The IUPAC name of potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride (CID 173050571) is potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride.
What is the SMILES notation for potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride?
The canonical SMILES for potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride is C=CC1=C(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[H-].[H-].[K+].[Na+].
What is the InChIKey of potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride?
The InChIKey is ZPYFCBFMPJAOSM-LZOTXLHHSA-N. The full InChI is InChI=1S/C34H36N4O6.K.Na.2H/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;;/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44);;;;/q;2*+1;2*-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-;;;;/t17-,21-;;;;/m0..../s1.
What are the key properties of potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride?
potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride has a molecular weight of 660.79 g/mol, XLogP of 0.92, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22-tetrahydroporphyrin-2-carboxylic acid;hydride is sourced from PubChem (CID 173050571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).