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

C106H136N20O16+8 — CID 126612688

IUPAC[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate
SMILESCn1c2c(CC(=O)OCc3cc[n+](CCN)cc3)c(CCC(=O)OCc3cc[n+](CCN)cc3)c1Cc1c(CC(=O)OCc3cc[n+](CCN)cc3)c(CCC(=O)OCc3cc[n+](CCN)cc3)c(n1C)Cc1[nH]c(c(CC(=O)OCc3cc[n+](CCN)cc3)c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1[nH]c(c(CCC(=O)OCc3cc[n+](CCN)cc3)c1CC(=O)OCc1cc[n+](CCN)cc1)C2
InChIInChI=1S/C106H136N20O16/c1-117-95-64-93-83(3-7-99(127)135-67-75-11-35-119(36-12-75)51-27-107)87(59-103(131)139-71-79-19-43-123(44-20-79)55-31-111)91(115-93)63-92-88(60-104(132)140-72-80-21-45-124(46-22-80)56-32-112)84(4-8-100(128)136-68-76-13-37-120(38-14-76)52-28-108)94(116-92)65-96-89(61-105(133)141-73-81-23-47-125(48-24-81)57-33-113)86(6-10-102(130)138-70-78-17-41-122(42-18-78)54-30-110)97(118(96)2)66-98(117)90(62-106(134)142-74-82-25-49-126(50-26-82)58-34-114)85(95)5-9-101(129)137-69-77-15-39-121(40-16-77)53-29-109/h11-26,35-50,115-116H,3-10,27-34,51-74,107-114H2,1-2H3/q+8
InChIKeyRNCVXFWPQWPXST-UHFFFAOYSA-N
MW1946.38 g/mol
LogP1.51
Rot. Bonds52

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

[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate (PubChem CID 126612688) has the molecular formula C106H136N20O16+8 and a molecular weight of 1946.38 g/mol. Its IUPAC name is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate
PubChem CID126612688
Molecular FormulaC106H136N20O16+8
Molecular Weight1946.38 g/mol
Exact Mass1945.04
IUPAC Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate
SMILESCn1c2c(CC(=O)OCc3cc[n+](CCN)cc3)c(CCC(=O)OCc3cc[n+](CCN)cc3)c1Cc1c(CC(=O)OCc3cc[n+](CCN)cc3)c(CCC(=O)OCc3cc[n+](CCN)cc3)c(n1C)Cc1[nH]c(c(CC(=O)OCc3cc[n+](CCN)cc3)c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1[nH]c(c(CCC(=O)OCc3cc[n+](CCN)cc3)c1CC(=O)OCc1cc[n+](CCN)cc1)C2
InChIInChI=1S/C106H136N20O16/c1-117-95-64-93-83(3-7-99(127)135-67-75-11-35-119(36-12-75)51-27-107)87(59-103(131)139-71-79-19-43-123(44-20-79)55-31-111)91(115-93)63-92-88(60-104(132)140-72-80-21-45-124(46-22-80)56-32-112)84(4-8-100(128)136-68-76-13-37-120(38-14-76)52-28-108)94(116-92)65-96-89(61-105(133)141-73-81-23-47-125(48-24-81)57-33-113)86(6-10-102(130)138-70-78-17-41-122(42-18-78)54-30-110)97(118(96)2)66-98(117)90(62-106(134)142-74-82-25-49-126(50-26-82)58-34-114)85(95)5-9-101(129)137-69-77-15-39-121(40-16-77)53-29-109/h11-26,35-50,115-116H,3-10,27-34,51-74,107-114H2,1-2H3/q+8
InChIKeyRNCVXFWPQWPXST-UHFFFAOYSA-N
XLogP1.51
TPSA491.04 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds52
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.38
LogP ≤ 51.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

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-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-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-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate?
The IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate (CID 126612688) is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate?
The canonical SMILES for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate is Cn1c2c(CC(=O)OCc3cc[n+](CCN)cc3)c(CCC(=O)OCc3cc[n+](CCN)cc3)c1Cc1c(CC(=O)OCc3cc[n+](CCN)cc3)c(CCC(=O)OCc3cc[n+](CCN)cc3)c(n1C)Cc1[nH]c(c(CC(=O)OCc3cc[n+](CCN)cc3)c1CCC(=O)OCc1cc[n+](CCN)cc1)Cc1[nH]c(c(CCC(=O)OCc3cc[n+](CCN)cc3)c1CC(=O)OCc1cc[n+](CCN)cc1)C2.
What is the InChIKey of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate?
The InChIKey is RNCVXFWPQWPXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H136N20O16/c1-117-95-64-93-83(3-7-99(127)135-67-75-11-35-119(36-12-75)51-27-107)87(59-103(131)139-71-79-19-43-123(44-20-79)55-31-111)91(115-93)63-92-88(60-104(132)140-72-80-21-45-124(46-22-80)56-32-112)84(4-8-100(128)136-68-76-13-37-120(38-14-76)52-28-108)94(116-92)65-96-89(61-105(133)141-73-81-23-47-125(48-24-81)57-33-113)86(6-10-102(130)138-70-78-17-41-122(42-18-78)54-30-110)97(118(96)2)66-98(117)90(62-106(134)142-74-82-25-49-126(50-26-82)58-34-114)85(95)5-9-101(129)137-69-77-15-39-121(40-16-77)53-29-109/h11-26,35-50,115-116H,3-10,27-34,51-74,107-114H2,1-2H3/q+8.
What are the key properties of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate?
[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate has a molecular weight of 1946.38 g/mol, XLogP of 1.51, 52 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[3,7,12,17-tetrakis[2-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-8,13,18-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-23,24-dimethyl-5,10,15,20,21,22-hexahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 126612688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).