magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate

C66H78MgN12O8+6 — CID 153278000

IUPACmagnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate
SMILESCC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c(cc4[nH+]c(cc5[n-]c(cc1[nH+]2)c(C)c5CC(=O)OCc1cc[n+](CCN)cc1)C(C)=C4CC(=O)OCc1cc[n+](CCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCN)cc1.[Mg+2]
InChIInChI=1S/C66H76N12O8.Mg/c1-43-51(5-7-63(79)83-39-47-9-21-75(22-10-47)29-17-67)59-38-60-52(6-8-64(80)84-40-48-11-23-76(24-12-48)30-18-68)44(2)57(72-60)36-61-54(34-66(82)86-42-50-15-27-78(28-16-50)32-20-70)46(4)58(74-61)37-62-53(45(3)56(73-62)35-55(43)71-59)33-65(81)85-41-49-13-25-77(26-14-49)31-19-69;/h9-16,21-28,35-38H,5-8,17-20,29-34,39-42,67-70H2,1-4H3;/q2*+2/p+2/b55-35-,56-35-,57-36-,58-37-,59-38-,60-38-,61-36-,62-37-;
InChIKeyNMISNUPNICOCLK-YCKNAHQHSA-P
MW1191.73 g/mol
LogP3.11
Rot. Bonds26

About magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate

magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate (PubChem CID 153278000) has the molecular formula C66H78MgN12O8+6 and a molecular weight of 1191.73 g/mol. Its IUPAC name is magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate.

Molecular Properties

Compound Namemagnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate
PubChem CID153278000
Molecular FormulaC66H78MgN12O8+6
Molecular Weight1191.73 g/mol
Exact Mass1190.59
IUPAC Namemagnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate
SMILESCC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c(cc4[nH+]c(cc5[n-]c(cc1[nH+]2)c(C)c5CC(=O)OCc1cc[n+](CCN)cc1)C(C)=C4CC(=O)OCc1cc[n+](CCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCN)cc1.[Mg+2]
InChIInChI=1S/C66H76N12O8.Mg/c1-43-51(5-7-63(79)83-39-47-9-21-75(22-10-47)29-17-67)59-38-60-52(6-8-64(80)84-40-48-11-23-76(24-12-48)30-18-68)44(2)57(72-60)36-61-54(34-66(82)86-42-50-15-27-78(28-16-50)32-20-70)46(4)58(74-61)37-62-53(45(3)56(73-62)35-55(43)71-59)33-65(81)85-41-49-13-25-77(26-14-49)31-19-69;/h9-16,21-28,35-38H,5-8,17-20,29-34,39-42,67-70H2,1-4H3;/q2*+2/p+2/b55-35-,56-35-,57-36-,58-37-,59-38-,60-38-,61-36-,62-37-;
InChIKeyNMISNUPNICOCLK-YCKNAHQHSA-P
XLogP3.11
TPSA281.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.73
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate with MolForge

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Related Compounds

CID 126609113
CID 126609113
CID 126609114
CID 126609114
CID 126612663
CID 126612663
CID 126612665
CID 126612665
CID 126612687
CID 126612687
CID 126612688
CID 126612688
CID 126612719
CID 126612719
CID 126612723
CID 126612723
CID 126612724
CID 126612724
CID 126612727
CID 126612727
CID 140774639
CID 140774639
CID 140774643
CID 140774643

Frequently Asked Questions

What is the IUPAC name of magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate?
The IUPAC name of magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate (CID 153278000) is magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate.
What is the SMILES notation for magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate?
The canonical SMILES for magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate is CC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c(cc4[nH+]c(cc5[n-]c(cc1[nH+]2)c(C)c5CC(=O)OCc1cc[n+](CCN)cc1)C(C)=C4CC(=O)OCc1cc[n+](CCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCN)cc1.[Mg+2].
What is the InChIKey of magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate?
The InChIKey is NMISNUPNICOCLK-YCKNAHQHSA-P. The full InChI is InChI=1S/C66H76N12O8.Mg/c1-43-51(5-7-63(79)83-39-47-9-21-75(22-10-47)29-17-67)59-38-60-52(6-8-64(80)84-40-48-11-23-76(24-12-48)30-18-68)44(2)57(72-60)36-61-54(34-66(82)86-42-50-15-27-78(28-16-50)32-20-70)46(4)58(74-61)37-62-53(45(3)56(73-62)35-55(43)71-59)33-65(81)85-41-49-13-25-77(26-14-49)31-19-69;/h9-16,21-28,35-38H,5-8,17-20,29-34,39-42,67-70H2,1-4H3;/q2*+2/p+2/b55-35-,56-35-,57-36-,58-37-,59-38-,60-38-,61-36-,62-37-;.
What are the key properties of magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate?
magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate has a molecular weight of 1191.73 g/mol, XLogP of 3.11, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13-bis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-18-[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17-tetramethylporphyrin-21,23-diium-22,24-diid-2-yl]propanoate is sourced from PubChem (CID 153278000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).