5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin

C96H142N8O24+4 — CID 136729103

IUPAC5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin

SMILESCOCCOCCOCCc1ccc[n+](CCOCCOCCOC)c1-c1c2nc(c(-c3c(CCOCCOCCOC)ccc[n+]3CCOCCOCCOC)c3ccc([nH]3)c(-c3c(CCOCCOCCOC)ccc[n+]3CCOCCOCCOC)c3nc(c(-c4c(CCOCCOCCOC)ccc[n+]4CCOCCOCCOC)c4ccc1[nH]4)C=C3)C=C2

InChIInChI=1S/C96H141N8O24/c1-105-45-53-121-69-61-113-37-25-77-13-9-29-101(33-41-117-65-73-125-57-49-109-5)93(77)89-81-17-19-83(97-81)90(94-78(26-38-114-62-70-122-54-46-106-2)14-10-30-102(94)34-42-118-66-74-126-58-50-110-6)85-21-23-87(99-85)92(96-80(28-40-116-64-72-124-56-48-108-4)16-12-32-104(96)36-44-120-68-76-128-60-52-112-8)88-24-22-86(100-88)91(84-20-18-82(89)98-84)95-79(27-39-115-63-71-123-55-47-107-3)15-11-31-103(95)35-43-119-67-75-127-59-51-111-7/h9-24,29-32H,25-28,33-76H2,1-8H3,(H,97,98,99,100)/q+3/p+1/b89-81+,89-82+,90-83+,90-85+,91-84+,91-86+,92-87+,92-88+

InChIKeyUYXXGDSVWYATQJ-FAMRTTBPSA-O

MW1792.22 g/mol

LogP8.08

Rot. Bonds76

About 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin (PubChem CID 136729103) has the molecular formula C96H142N8O24+4 and a molecular weight of 1792.22 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name	5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
PubChem CID	136729103
Molecular Formula	C96H142N8O24+4
Molecular Weight	1792.22 g/mol
Exact Mass	1791.01
IUPAC Name	5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
SMILES	COCCOCCOCCc1ccc[n+](CCOCCOCCOC)c1-c1c2nc(c(-c3c(CCOCCOCCOC)ccc[n+]3CCOCCOCCOC)c3ccc([nH]3)c(-c3c(CCOCCOCCOC)ccc[n+]3CCOCCOCCOC)c3nc(c(-c4c(CCOCCOCCOC)ccc[n+]4CCOCCOCCOC)c4ccc1[nH]4)C=C3)C=C2
InChI	InChI=1S/C96H141N8O24/c1-105-45-53-121-69-61-113-37-25-77-13-9-29-101(33-41-117-65-73-125-57-49-109-5)93(77)89-81-17-19-83(97-81)90(94-78(26-38-114-62-70-122-54-46-106-2)14-10-30-102(94)34-42-118-66-74-126-58-50-110-6)85-21-23-87(99-85)92(96-80(28-40-116-64-72-124-56-48-108-4)16-12-32-104(96)36-44-120-68-76-128-60-52-112-8)88-24-22-86(100-88)91(84-20-18-82(89)98-84)95-79(27-39-115-63-71-123-55-47-107-3)15-11-31-103(95)35-43-119-67-75-127-59-51-111-7/h9-24,29-32H,25-28,33-76H2,1-8H3,(H,97,98,99,100)/q+3/p+1/b89-81+,89-82+,90-83+,90-85+,91-84+,91-86+,92-87+,92-88+
InChIKey	UYXXGDSVWYATQJ-FAMRTTBPSA-O
XLogP	8.08
TPSA	294.40 Å²
H-Bond Donors	2
H-Bond Acceptors	26
Rotatable Bonds	76
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.22
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin (CID 136729103) is 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin is COCCOCCOCCc1ccc[n+](CCOCCOCCOC)c1-c1c2nc(c(-c3c(CCOCCOCCOC)ccc[n+]3CCOCCOCCOC)c3ccc([nH]3)c(-c3c(CCOCCOCCOC)ccc[n+]3CCOCCOCCOC)c3nc(c(-c4c(CCOCCOCCOC)ccc[n+]4CCOCCOCCOC)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin?

The InChIKey is UYXXGDSVWYATQJ-FAMRTTBPSA-O. The full InChI is InChI=1S/C96H141N8O24/c1-105-45-53-121-69-61-113-37-25-77-13-9-29-101(33-41-117-65-73-125-57-49-109-5)93(77)89-81-17-19-83(97-81)90(94-78(26-38-114-62-70-122-54-46-106-2)14-10-30-102(94)34-42-118-66-74-126-58-50-110-6)85-21-23-87(99-85)92(96-80(28-40-116-64-72-124-56-48-108-4)16-12-32-104(96)36-44-120-68-76-128-60-52-112-8)88-24-22-86(100-88)91(84-20-18-82(89)98-84)95-79(27-39-115-63-71-123-55-47-107-3)15-11-31-103(95)35-43-119-67-75-127-59-51-111-7/h9-24,29-32H,25-28,33-76H2,1-8H3,(H,97,98,99,100)/q+3/p+1/b89-81+,89-82+,90-83+,90-85+,91-84+,91-86+,92-87+,92-88+.

What are the key properties of 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin?

5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin has a molecular weight of 1792.22 g/mol, XLogP of 8.08, 76 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis[1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin is sourced from PubChem (CID 136729103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).