magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C62H91MgN5O7+2 — CID 50911565

About magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 50911565) has the molecular formula C62H91MgN5O7+2 and a molecular weight of 1042.74 g/mol. Its IUPAC name is magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 50911565
• Molecular Formula: C62H91MgN5O7+2
• Molecular Weight: 1042.74 g/mol
• Exact Mass: 1041.68
• IUPAC Name: magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCC(OCC)OCC)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C.[Mg+2]
• InChI: InChI=1S/C62H91N5O7.Mg/c1-15-46-42(10)50-35-52-44(12)48(28-29-56(68)74-33-31-41(9)27-21-26-40(8)25-20-24-39(7)23-19-22-38(5)6)60(66-52)49(34-57(69)71-14)61-59(62(70)63-32-30-58(72-17-3)73-18-4)45(13)53(67-61)37-55-47(16-2)43(11)51(65-55)36-54(46)64-50;/h15,31,35-40,44,48,58,64-65H,1,16-30,32-34H2,2-14H3,(H,63,70);/q;+2/b41-31?,50-35-,51-36-,52-35-,53-37-,54-36-,55-37-,60-49-,61-49-
• InChIKey: ISRXOZFCHLTVNP-FJYCJNGRSA-N
• XLogP: 13.90
• TPSA: 157.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.74
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 50911565) is magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCC(OCC)OCC)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C.[Mg+2].

What is the InChIKey of magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is ISRXOZFCHLTVNP-FJYCJNGRSA-N. The full InChI is InChI=1S/C62H91N5O7.Mg/c1-15-46-42(10)50-35-52-44(12)48(28-29-56(68)74-33-31-41(9)27-21-26-40(8)25-20-24-39(7)23-19-22-38(5)6)60(66-52)49(34-57(69)71-14)61-59(62(70)63-32-30-58(72-17-3)73-18-4)45(13)53(67-61)37-55-47(16-2)43(11)51(65-55)36-54(46)64-50;/h15,31,35-40,44,48,58,64-65H,1,16-30,32-34H2,2-14H3,(H,63,70);/q;+2/b41-31?,50-35-,51-36-,52-35-,53-37-,54-36-,55-37-,60-49-,61-49-;.

What are the key properties of magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 1042.74 g/mol, XLogP of 13.90, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3,7,11,15-tetramethylhexadec-2-enyl 3-[18-(3,3-diethoxypropylcarbamoyl)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 50911565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).