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

C104H132N20O16+8 — CID 126609113

IUPAC[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILESNCC[n+]1ccc(COC(=O)CCc2c3[nH]c(c2CC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCN)cc4)c2CCC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCN)cc4)c2CCC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CCC(=O)OCc4cc[n+](CCN)cc4)c2CC(=O)OCc2cc[n+](CCN)cc2)C3)cc1
InChIInChI=1S/C104H132N20O16/c105-25-49-117-33-9-73(10-34-117)65-133-97(125)5-1-81-85(57-101(129)137-69-77-17-41-121(42-18-77)53-29-109)93-62-91-83(3-7-99(127)135-67-75-13-37-119(38-14-75)51-27-107)86(58-102(130)138-70-78-19-43-122(44-20-78)54-30-110)94(115-91)63-92-84(4-8-100(128)136-68-76-15-39-120(40-16-76)52-28-108)88(60-104(132)140-72-80-23-47-124(48-24-80)56-32-112)96(116-92)64-95-87(59-103(131)139-71-79-21-45-123(46-22-79)55-31-111)82(90(114-95)61-89(81)113-93)2-6-98(126)134-66-74-11-35-118(36-12-74)50-26-106/h9-24,33-48,113-116H,1-8,25-32,49-72,105-112H2/q+8
InChIKeyKTZOKCWDYMUYQF-UHFFFAOYSA-N
MW1918.32 g/mol
LogP1.49
Rot. Bonds52

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

[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate (PubChem CID 126609113) has the molecular formula C104H132N20O16+8 and a molecular weight of 1918.32 g/mol. Its IUPAC name is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
PubChem CID126609113
Molecular FormulaC104H132N20O16+8
Molecular Weight1918.32 g/mol
Exact Mass1917.01
IUPAC Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILESNCC[n+]1ccc(COC(=O)CCc2c3[nH]c(c2CC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCN)cc4)c2CCC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCN)cc4)c2CCC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CCC(=O)OCc4cc[n+](CCN)cc4)c2CC(=O)OCc2cc[n+](CCN)cc2)C3)cc1
InChIInChI=1S/C104H132N20O16/c105-25-49-117-33-9-73(10-34-117)65-133-97(125)5-1-81-85(57-101(129)137-69-77-17-41-121(42-18-77)53-29-109)93-62-91-83(3-7-99(127)135-67-75-13-37-119(38-14-75)51-27-107)86(58-102(130)138-70-78-19-43-122(44-20-78)54-30-110)94(115-91)63-92-84(4-8-100(128)136-68-76-15-39-120(40-16-76)52-28-108)88(60-104(132)140-72-80-23-47-124(48-24-80)56-32-112)96(116-92)64-95-87(59-103(131)139-71-79-21-45-123(46-22-79)55-31-111)82(90(114-95)61-89(81)113-93)2-6-98(126)134-66-74-11-35-118(36-12-74)50-26-106/h9-24,33-48,113-116H,1-8,25-32,49-72,105-112H2/q+8
InChIKeyKTZOKCWDYMUYQF-UHFFFAOYSA-N
XLogP1.49
TPSA512.76 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001918.32
LogP ≤ 51.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate (CID 126609113) is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The canonical SMILES for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate is NCC[n+]1ccc(COC(=O)CCc2c3[nH]c(c2CC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCN)cc4)c2CCC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCN)cc4)c2CCC(=O)OCc2cc[n+](CCN)cc2)Cc2[nH]c(c(CCC(=O)OCc4cc[n+](CCN)cc4)c2CC(=O)OCc2cc[n+](CCN)cc2)C3)cc1.
What is the InChIKey of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The InChIKey is KTZOKCWDYMUYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H132N20O16/c105-25-49-117-33-9-73(10-34-117)65-133-97(125)5-1-81-85(57-101(129)137-69-77-17-41-121(42-18-77)53-29-109)93-62-91-83(3-7-99(127)135-67-75-13-37-119(38-14-75)51-27-107)86(58-102(130)138-70-78-19-43-122(44-20-78)54-30-110)94(115-91)63-92-84(4-8-100(128)136-68-76-15-39-120(40-16-76)52-28-108)88(60-104(132)140-72-80-23-47-124(48-24-80)56-32-112)96(116-92)64-95-87(59-103(131)139-71-79-21-45-123(46-22-79)55-31-111)82(90(114-95)61-89(81)113-93)2-6-98(126)134-66-74-11-35-118(36-12-74)50-26-106/h9-24,33-48,113-116H,1-8,25-32,49-72,105-112H2/q+8.
What are the key properties of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate has a molecular weight of 1918.32 g/mol, XLogP of 1.49, 52 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 126609113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).