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

C70H92N12O8+4 — CID 126612663

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

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

[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate (PubChem CID 126612663) 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-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-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-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate
PubChem CID126612663
Molecular FormulaC70H92N12O8+4
Molecular Weight1229.58 g/mol
Exact Mass1228.71
IUPAC Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate
SMILESCc1c2[nH]c(c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1[nH]c(c(C)c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1c(CCC(=O)OCc3cc[n+](CCN)cc3)c(C)c(n1C)Cc1c(CCC(=O)OCc3cc[n+](CCN)cc3)c(C)c(n1C)C2
InChIInChI=1S/C70H92N12O8/c1-47-55(7-11-67(83)87-43-51-15-27-79(28-16-51)35-23-71)61-39-62-56(8-12-68(84)88-44-52-17-29-80(30-18-52)36-24-72)48(2)60(76-62)41-65-57(9-13-69(85)89-45-53-19-31-81(32-20-53)37-25-73)50(4)64(78(65)6)42-66-58(49(3)63(77(66)5)40-59(47)75-61)10-14-70(86)90-46-54-21-33-82(34-22-54)38-26-74/h15-22,27-34,75-76H,7-14,23-26,35-46,71-74H2,1-6H3/q+4
InChIKeyVDSGMTHEDRDOQK-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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-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-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate (CID 126612663) is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-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-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-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-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-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(C)c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1c(CCC(=O)OCc3cc[n+](CCN)cc3)c(C)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-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate?
The InChIKey is VDSGMTHEDRDOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H92N12O8/c1-47-55(7-11-67(83)87-43-51-15-27-79(28-16-51)35-23-71)61-39-62-56(8-12-68(84)88-44-52-17-29-80(30-18-52)36-24-72)48(2)60(76-62)41-65-57(9-13-69(85)89-45-53-19-31-81(32-20-53)37-25-73)50(4)64(78(65)6)42-66-58(49(3)63(77(66)5)40-59(47)75-61)10-14-70(86)90-46-54-21-33-82(34-22-54)38-26-74/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-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate?
[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-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-[8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,12,17,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 126612663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).