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

C112H148N20O16+8 — CID 126609114

IUPAC[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILESNCCC[n+]1ccc(COC(=O)CCc2c3[nH]c(c2CC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCCN)cc4)c2CCC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCCN)cc4)c2CCC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CCC(=O)OCc4cc[n+](CCCN)cc4)c2CC(=O)OCc2cc[n+](CCCN)cc2)C3)cc1
InChIInChI=1S/C112H148N20O16/c113-33-1-41-125-49-17-81(18-50-125)73-141-105(133)13-9-89-93(65-109(137)145-77-85-25-57-129(58-26-85)45-5-37-117)101-70-99-91(11-15-107(135)143-75-83-21-53-127(54-22-83)43-3-35-115)94(66-110(138)146-78-86-27-59-130(60-28-86)46-6-38-118)102(123-99)71-100-92(12-16-108(136)144-76-84-23-55-128(56-24-84)44-4-36-116)96(68-112(140)148-80-88-31-63-132(64-32-88)48-8-40-120)104(124-100)72-103-95(67-111(139)147-79-87-29-61-131(62-30-87)47-7-39-119)90(98(122-103)69-97(89)121-101)10-14-106(134)142-74-82-19-51-126(52-20-82)42-2-34-114/h17-32,49-64,121-124H,1-16,33-48,65-80,113-120H2/q+8
InChIKeyYXQYJKFDKFKTBA-UHFFFAOYSA-N
MW2030.54 g/mol
LogP4.61
Rot. Bonds60

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

[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate (PubChem CID 126609114) has the molecular formula C112H148N20O16+8 and a molecular weight of 2030.54 g/mol. Its IUPAC name is [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)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-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
PubChem CID126609114
Molecular FormulaC112H148N20O16+8
Molecular Weight2030.54 g/mol
Exact Mass2029.13
IUPAC Name[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILESNCCC[n+]1ccc(COC(=O)CCc2c3[nH]c(c2CC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCCN)cc4)c2CCC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCCN)cc4)c2CCC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CCC(=O)OCc4cc[n+](CCCN)cc4)c2CC(=O)OCc2cc[n+](CCCN)cc2)C3)cc1
InChIInChI=1S/C112H148N20O16/c113-33-1-41-125-49-17-81(18-50-125)73-141-105(133)13-9-89-93(65-109(137)145-77-85-25-57-129(58-26-85)45-5-37-117)101-70-99-91(11-15-107(135)143-75-83-21-53-127(54-22-83)43-3-35-115)94(66-110(138)146-78-86-27-59-130(60-28-86)46-6-38-118)102(123-99)71-100-92(12-16-108(136)144-76-84-23-55-128(56-24-84)44-4-36-116)96(68-112(140)148-80-88-31-63-132(64-32-88)48-8-40-120)104(124-100)72-103-95(67-111(139)147-79-87-29-61-131(62-30-87)47-7-39-119)90(98(122-103)69-97(89)121-101)10-14-106(134)142-74-82-19-51-126(52-20-82)42-2-34-114/h17-32,49-64,121-124H,1-16,33-48,65-80,113-120H2/q+8
InChIKeyYXQYJKFDKFKTBA-UHFFFAOYSA-N
XLogP4.61
TPSA512.76 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002030.54
LogP ≤ 54.61
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-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)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-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)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-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate (CID 126609114) is [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)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-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)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-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate is NCCC[n+]1ccc(COC(=O)CCc2c3[nH]c(c2CC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCCN)cc4)c2CCC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CC(=O)OCc4cc[n+](CCCN)cc4)c2CCC(=O)OCc2cc[n+](CCCN)cc2)Cc2[nH]c(c(CCC(=O)OCc4cc[n+](CCCN)cc4)c2CC(=O)OCc2cc[n+](CCCN)cc2)C3)cc1.
What is the InChIKey of [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
The InChIKey is YXQYJKFDKFKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H148N20O16/c113-33-1-41-125-49-17-81(18-50-125)73-141-105(133)13-9-89-93(65-109(137)145-77-85-25-57-129(58-26-85)45-5-37-117)101-70-99-91(11-15-107(135)143-75-83-21-53-127(54-22-83)43-3-35-115)94(66-110(138)146-78-86-27-59-130(60-28-86)46-6-38-118)102(123-99)71-100-92(12-16-108(136)144-76-84-23-55-128(56-24-84)44-4-36-116)96(68-112(140)148-80-88-31-63-132(64-32-88)48-8-40-120)104(124-100)72-103-95(67-111(139)147-79-87-29-61-131(62-30-87)47-7-39-119)90(98(122-103)69-97(89)121-101)10-14-106(134)142-74-82-19-51-126(52-20-82)42-2-34-114/h17-32,49-64,121-124H,1-16,33-48,65-80,113-120H2/q+8.
What are the key properties of [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate?
[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)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 2030.54 g/mol, XLogP of 4.61, 60 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl 3-[3,8,13,17-tetrakis[2-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-2-oxoethyl]-7,12,18-tris[3-[[1-(3-aminopropyl)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 126609114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).