magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate

C35H31MgN4O5- — CID 157010138

About magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate

magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate (PubChem CID 157010138) has the molecular formula C35H31MgN4O5- and a molecular weight of 611.96 g/mol. Its IUPAC name is magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate.

Molecular Properties

• Compound Name: magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate
• PubChem CID: 157010138
• Molecular Formula: C35H31MgN4O5-
• Molecular Weight: 611.96 g/mol
• Exact Mass: 611.22
• IUPAC Name: magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)/C(=C(\[O-])CC(=O)OC)C(=N3)/C=c3\[n-]/c(c(C)c3CCC(=O)[O-])=C\2)C(C=C)=C1C.[Mg+2]
• InChI: InChI=1S/C35H34N4O5.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;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-
• InChIKey: IOQIILLGNAOXJE-JXBSUKTBSA-K
• XLogP: 1.42
• TPSA: 140.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.96
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate?

The IUPAC name of 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) is magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate.

What is the SMILES notation for magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate?

The canonical SMILES for magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)/C(=C(\[O-])CC(=O)OC)C(=N3)/C=c3\[n-]/c(c(C)c3CCC(=O)[O-])=C\2)C(C=C)=C1C.[Mg+2].

What is the InChIKey of magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate?

The InChIKey is IOQIILLGNAOXJE-JXBSUKTBSA-K. The full InChI is InChI=1S/C35H34N4O5.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;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;.

What are the key properties of magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate?

magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate has a molecular weight of 611.96 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(18E)-8,13-bis(ethenyl)-18-(3-methoxy-1-oxido-3-oxopropylidene)-3,7,12,17-tetramethylporphyrin-21-id-2-yl]propanoate is sourced from PubChem (CID 157010138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).