magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate

C35H33MgN4O5- — CID 74957882

IUPACmagnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
SMILESC=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4C(O)CC(=O)OC)c(CCC(=O)[O-])c3C.[Mg+2]
InChIInChI=1S/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;
InChIKeyMVCDIAGKFJFPBB-JXBSUKTBSA-L
MW613.98 g/mol
LogP4.32
Rot. Bonds8

About magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate

magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate (PubChem CID 74957882) has the molecular formula C35H33MgN4O5- and a molecular weight of 613.98 g/mol. Its IUPAC name is magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate.

Molecular Properties

Compound Namemagnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
PubChem CID74957882
Molecular FormulaC35H33MgN4O5-
Molecular Weight613.98 g/mol
Exact Mass613.23
IUPAC Namemagnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
SMILESC=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4C(O)CC(=O)OC)c(CCC(=O)[O-])c3C.[Mg+2]
InChIInChI=1S/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;
InChIKeyMVCDIAGKFJFPBB-JXBSUKTBSA-L
XLogP4.32
TPSA140.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.98
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);hydrate
CID 165365661
disodium;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;iron(2+)
CID 153117123
cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
CID 6535195
3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)
CID 139031485
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;manganese(2+)
CID 3468310
3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
CID 163160872
copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 636312
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+);chloride
CID 5318002
magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate
CID 122706273
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+);nitroxyl anion
CID 131752228
zinc methyl 3-[7,12-bis[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 10533616
3-[18-(2-carboxyethyl)-8-ethenyl-13-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 6102687

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?
The IUPAC name of magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate (CID 74957882) is magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate.
What is the SMILES notation for magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?
The canonical SMILES for magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate is C=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4C(O)CC(=O)OC)c(CCC(=O)[O-])c3C.[Mg+2].
What is the InChIKey of magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?
The InChIKey is MVCDIAGKFJFPBB-JXBSUKTBSA-L. The full InChI is InChI=1S/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;.
What are the key properties of magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?
magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate has a molecular weight of 613.98 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate is sourced from PubChem (CID 74957882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).