2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium

C69H86N7O4+3 — CID 135433394

IUPAC2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C69H86N7O4/c1-11-12-13-14-15-16-17-18-46-77-54-27-19-50(20-28-54)66-58-35-37-60(70-58)67(51-21-29-55(30-22-51)78-47-43-74(2,3)4)62-39-41-64(72-62)69(53-25-33-57(34-26-53)80-49-45-76(8,9)10)65-42-40-63(73-65)68(61-38-36-59(66)71-61)52-23-31-56(32-24-52)79-48-44-75(5,6)7/h19-42,70,73H,11-18,43-49H2,1-10H3/q+3/b66-58-,66-59-,67-60-,67-62-,68-61-,68-63-,69-64-,69-65-
InChIKeyQSNRCJKODLKVCU-GJADPXCWSA-N
MW1077.49 g/mol
LogP15.10
Rot. Bonds26

About 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium

2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium (PubChem CID 135433394) has the molecular formula C69H86N7O4+3 and a molecular weight of 1077.49 g/mol. Its IUPAC name is 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium
PubChem CID135433394
Molecular FormulaC69H86N7O4+3
Molecular Weight1077.49 g/mol
Exact Mass1076.67
IUPAC Name2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C69H86N7O4/c1-11-12-13-14-15-16-17-18-46-77-54-27-19-50(20-28-54)66-58-35-37-60(70-58)67(51-21-29-55(30-22-51)78-47-43-74(2,3)4)62-39-41-64(72-62)69(53-25-33-57(34-26-53)80-49-45-76(8,9)10)65-42-40-63(73-65)68(61-38-36-59(66)71-61)52-23-31-56(32-24-52)79-48-44-75(5,6)7/h19-42,70,73H,11-18,43-49H2,1-10H3/q+3/b66-58-,66-59-,67-60-,67-62-,68-61-,68-63-,69-64-,69-65-
InChIKeyQSNRCJKODLKVCU-GJADPXCWSA-N
XLogP15.10
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.49
LogP ≤ 515.10
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-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium (CID 135433394) is 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium is CCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium?
The InChIKey is QSNRCJKODLKVCU-GJADPXCWSA-N. The full InChI is InChI=1S/C69H86N7O4/c1-11-12-13-14-15-16-17-18-46-77-54-27-19-50(20-28-54)66-58-35-37-60(70-58)67(51-21-29-55(30-22-51)78-47-43-74(2,3)4)62-39-41-64(72-62)69(53-25-33-57(34-26-53)80-49-45-76(8,9)10)65-42-40-63(73-65)68(61-38-36-59(66)71-61)52-23-31-56(32-24-52)79-48-44-75(5,6)7/h19-42,70,73H,11-18,43-49H2,1-10H3/q+3/b66-58-,66-59-,67-60-,67-62-,68-61-,68-63-,69-64-,69-65-.
What are the key properties of 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium?
2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium has a molecular weight of 1077.49 g/mol, XLogP of 15.10, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 135433394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).