2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium

C80H108N7O4+3 — CID 135997523

IUPAC2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium
SMILESCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](CC)(CC)CC)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](CC)(CC)CC)cc4)c4nc(c(-c5ccc(OCC[N+](C)(CC)CC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C80H108N7O4/c1-11-20-21-22-23-24-25-26-27-57-88-65-38-30-61(31-39-65)77-69-46-47-71(81-69)78(62-32-40-66(41-33-62)89-58-28-54-86(14-4,15-5)16-6)72-48-49-73(82-72)79(63-34-42-67(43-35-63)90-59-29-55-87(17-7,18-8)19-9)74-51-53-76(84-74)80(75-52-50-70(77)83-75)64-36-44-68(45-37-64)91-60-56-85(10,12-2)13-3/h30-53,82-83H,11-29,54-60H2,1-10H3/q+3/b77-69-,77-70-,78-71-,78-72-,79-73-,79-74-,80-75-,80-76-
InChIKeyUAVHVJQWNCXHSU-GTJTZUEKSA-N
MW1231.79 g/mol
LogP19.39
Rot. Bonds37

About 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium

2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium (PubChem CID 135997523) has the molecular formula C80H108N7O4+3 and a molecular weight of 1231.79 g/mol. Its IUPAC name is 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium
PubChem CID135997523
Molecular FormulaC80H108N7O4+3
Molecular Weight1231.79 g/mol
Exact Mass1230.84
IUPAC Name2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium
SMILESCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](CC)(CC)CC)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](CC)(CC)CC)cc4)c4nc(c(-c5ccc(OCC[N+](C)(CC)CC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C80H108N7O4/c1-11-20-21-22-23-24-25-26-27-57-88-65-38-30-61(31-39-65)77-69-46-47-71(81-69)78(62-32-40-66(41-33-62)89-58-28-54-86(14-4,15-5)16-6)72-48-49-73(82-72)79(63-34-42-67(43-35-63)90-59-29-55-87(17-7,18-8)19-9)74-51-53-76(84-74)80(75-52-50-70(77)83-75)64-36-44-68(45-37-64)91-60-56-85(10,12-2)13-3/h30-53,82-83H,11-29,54-60H2,1-10H3/q+3/b77-69-,77-70-,78-71-,78-72-,79-73-,79-74-,80-75-,80-76-
InChIKeyUAVHVJQWNCXHSU-GTJTZUEKSA-N
XLogP19.39
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.79
LogP ≤ 519.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium?
The IUPAC name of 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium (CID 135997523) is 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium.
What is the SMILES notation for 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium?
The canonical SMILES for 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium is CCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](CC)(CC)CC)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](CC)(CC)CC)cc4)c4nc(c(-c5ccc(OCC[N+](C)(CC)CC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium?
The InChIKey is UAVHVJQWNCXHSU-GTJTZUEKSA-N. The full InChI is InChI=1S/C80H108N7O4/c1-11-20-21-22-23-24-25-26-27-57-88-65-38-30-61(31-39-65)77-69-46-47-71(81-69)78(62-32-40-66(41-33-62)89-58-28-54-86(14-4,15-5)16-6)72-48-49-73(82-72)79(63-34-42-67(43-35-63)90-59-29-55-87(17-7,18-8)19-9)74-51-53-76(84-74)80(75-52-50-70(77)83-75)64-36-44-68(45-37-64)91-60-56-85(10,12-2)13-3/h30-53,82-83H,11-29,54-60H2,1-10H3/q+3/b77-69-,77-70-,78-71-,78-72-,79-73-,79-74-,80-75-,80-76-.
What are the key properties of 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium?
2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium has a molecular weight of 1231.79 g/mol, XLogP of 19.39, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-diethyl-methylazanium is sourced from PubChem (CID 135997523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).