magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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

C67H80MgN12O8+6 — CID 153277998

IUPACmagnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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)c5CCC(=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/C67H78N12O8.Mg/c1-44-52(5-8-64(80)84-40-48-11-23-76(24-12-48)31-19-68)60-37-59-47(4)55(35-67(83)87-43-51-17-29-79(30-18-51)34-22-71)63(75-59)38-58-46(3)54(7-10-66(82)86-42-50-15-27-78(28-16-50)33-21-70)62(74-58)39-61-53(45(2)57(73-61)36-56(44)72-60)6-9-65(81)85-41-49-13-25-77(26-14-49)32-20-69;/h11-18,23-30,36-39H,5-10,19-22,31-35,40-43,68-71H2,1-4H3;/q2*+2/p+2/b56-36-,57-36-,58-38-,59-37-,60-37-,61-39-,62-39-,63-38-;
InChIKeyWXMLKYRHKDLTIO-MYLWIPSNSA-P
MW1205.76 g/mol
LogP3.50
Rot. Bonds27

About magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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 153277998) has the molecular formula C67H80MgN12O8+6 and a molecular weight of 1205.76 g/mol. Its IUPAC name is magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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 CID153277998
Molecular FormulaC67H80MgN12O8+6
Molecular Weight1205.76 g/mol
Exact Mass1204.60
IUPAC Namemagnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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)c5CCC(=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/C67H78N12O8.Mg/c1-44-52(5-8-64(80)84-40-48-11-23-76(24-12-48)31-19-68)60-37-59-47(4)55(35-67(83)87-43-51-17-29-79(30-18-51)34-22-71)63(75-59)38-58-46(3)54(7-10-66(82)86-42-50-15-27-78(28-16-50)33-21-70)62(74-58)39-61-53(45(2)57(73-61)36-56(44)72-60)6-9-65(81)85-41-49-13-25-77(26-14-49)32-20-69;/h11-18,23-30,36-39H,5-10,19-22,31-35,40-43,68-71H2,1-4H3;/q2*+2/p+2/b56-36-,57-36-,58-38-,59-37-,60-37-,61-39-,62-39-,63-38-;
InChIKeyWXMLKYRHKDLTIO-MYLWIPSNSA-P
XLogP3.50
TPSA281.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.76
LogP ≤ 53.50
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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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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Frequently Asked Questions

What is the IUPAC name of magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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 153277998) is magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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)c5CCC(=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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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 WXMLKYRHKDLTIO-MYLWIPSNSA-P. The full InChI is InChI=1S/C67H78N12O8.Mg/c1-44-52(5-8-64(80)84-40-48-11-23-76(24-12-48)31-19-68)60-37-59-47(4)55(35-67(83)87-43-51-17-29-79(30-18-51)34-22-71)63(75-59)38-58-46(3)54(7-10-66(82)86-42-50-15-27-78(28-16-50)33-21-70)62(74-58)39-61-53(45(2)57(73-61)36-56(44)72-60)6-9-65(81)85-41-49-13-25-77(26-14-49)32-20-69;/h11-18,23-30,36-39H,5-10,19-22,31-35,40-43,68-71H2,1-4H3;/q2*+2/p+2/b56-36-,57-36-,58-38-,59-37-,60-37-,61-39-,62-39-,63-38-;.
What are the key properties of magnesium [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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 1205.76 g/mol, XLogP of 3.50, 27 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-[13-[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,18-bis[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 153277998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).