[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate

C70H92N12O8+4 — CID 126612687

IUPAC[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate
SMILESCc1c2[nH]c(c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1[nH]c(c(CCC(=O)OCc3cc[n+](CCN)cc3)c1C)Cc1c(C)c(CCC(=O)OCc3cc[n+](CCN)cc3)c(n1C)Cc1c(CCC(=O)OCc3cc[n+](CCN)cc3)c(C)c(n1C)C2
InChIInChI=1S/C70H92N12O8/c1-47-56(8-12-68(84)88-44-52-17-29-80(30-18-52)36-24-72)62-41-64-50(4)58(10-14-70(86)90-46-54-21-33-82(34-22-54)38-26-74)66(78(64)6)42-65-57(9-13-69(85)89-45-53-19-31-81(32-20-53)37-25-73)49(3)63(77(65)5)40-60-48(2)55(61(76-60)39-59(47)75-62)7-11-67(83)87-43-51-15-27-79(28-16-51)35-23-71/h15-22,27-34,75-76H,7-14,23-26,35-46,71-74H2,1-6H3/q+4
InChIKeyRAJMFWITLCSLTM-UHFFFAOYSA-N
MW1229.58 g/mol
LogP4.62
Rot. Bonds28

About [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate

[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate (PubChem CID 126612687) has the molecular formula C70H92N12O8+4 and a molecular weight of 1229.58 g/mol. Its IUPAC name is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate
PubChem CID126612687
Molecular FormulaC70H92N12O8+4
Molecular Weight1229.58 g/mol
Exact Mass1228.71
IUPAC Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate
SMILESCc1c2[nH]c(c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1[nH]c(c(CCC(=O)OCc3cc[n+](CCN)cc3)c1C)Cc1c(C)c(CCC(=O)OCc3cc[n+](CCN)cc3)c(n1C)Cc1c(CCC(=O)OCc3cc[n+](CCN)cc3)c(C)c(n1C)C2
InChIInChI=1S/C70H92N12O8/c1-47-56(8-12-68(84)88-44-52-17-29-80(30-18-52)36-24-72)62-41-64-50(4)58(10-14-70(86)90-46-54-21-33-82(34-22-54)38-26-74)66(78(64)6)42-65-57(9-13-69(85)89-45-53-19-31-81(32-20-53)37-25-73)49(3)63(77(65)5)40-60-48(2)55(61(76-60)39-59(47)75-62)7-11-67(83)87-43-51-15-27-79(28-16-51)35-23-71/h15-22,27-34,75-76H,7-14,23-26,35-46,71-74H2,1-6H3/q+4
InChIKeyRAJMFWITLCSLTM-UHFFFAOYSA-N
XLogP4.62
TPSA266.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.58
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

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CID 13220947
azane;benzyl 3-phenylpropanoate
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benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 10741130
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
methyl 4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxymethyl]benzoate
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(1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 78819952
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10556810
benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate?
The IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate (CID 126612687) is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate?
The canonical SMILES for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate is Cc1c2[nH]c(c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1[nH]c(c(CCC(=O)OCc3cc[n+](CCN)cc3)c1C)Cc1c(C)c(CCC(=O)OCc3cc[n+](CCN)cc3)c(n1C)Cc1c(CCC(=O)OCc3cc[n+](CCN)cc3)c(C)c(n1C)C2.
What is the InChIKey of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate?
The InChIKey is RAJMFWITLCSLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H92N12O8/c1-47-56(8-12-68(84)88-44-52-17-29-80(30-18-52)36-24-72)62-41-64-50(4)58(10-14-70(86)90-46-54-21-33-82(34-22-54)38-26-74)66(78(64)6)42-65-57(9-13-69(85)89-45-53-19-31-81(32-20-53)37-25-73)49(3)63(77(65)5)40-60-48(2)55(61(76-60)39-59(47)75-62)7-11-67(83)87-43-51-15-27-79(28-16-51)35-23-71/h15-22,27-34,75-76H,7-14,23-26,35-46,71-74H2,1-6H3/q+4.
What are the key properties of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate?
[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate has a molecular weight of 1229.58 g/mol, XLogP of 4.62, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 126612687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).