3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium

C82H114N7O4+3 — CID 90747223

IUPAC3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium
SMILESCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)c3ccc([nH]3)C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C82H114N7O4/c1-11-21-22-23-24-25-26-27-28-59-90-67-40-32-63(33-41-67)79-71-48-50-73(83-71)80(64-34-42-68(43-35-64)91-60-29-56-87(12-2,13-3)14-4)75-52-54-77(85-75)82(66-38-46-70(47-39-66)93-62-31-58-89(18-8,19-9)20-10)78-55-53-76(86-78)81(74-51-49-72(79)84-74)65-36-44-69(45-37-65)92-61-30-57-88(15-5,16-6)17-7/h32-55,83-86H,11-31,56-62H2,1-10H3/q+3
InChIKeyJUMIQDBVPCCZCM-UHFFFAOYSA-N
MW1261.86 g/mol
LogP15.15
Rot. Bonds39

About 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium

3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium (PubChem CID 90747223) has the molecular formula C82H114N7O4+3 and a molecular weight of 1261.86 g/mol. Its IUPAC name is 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium.

Molecular Properties

Compound Name3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium
PubChem CID90747223
Molecular FormulaC82H114N7O4+3
Molecular Weight1261.86 g/mol
Exact Mass1260.89
IUPAC Name3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium
SMILESCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)c3ccc([nH]3)C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C82H114N7O4/c1-11-21-22-23-24-25-26-27-28-59-90-67-40-32-63(33-41-67)79-71-48-50-73(83-71)80(64-34-42-68(43-35-64)91-60-29-56-87(12-2,13-3)14-4)75-52-54-77(85-75)82(66-38-46-70(47-39-66)93-62-31-58-89(18-8,19-9)20-10)78-55-53-76(86-78)81(74-51-49-72(79)84-74)65-36-44-69(45-37-65)92-61-30-57-88(15-5,16-6)17-7/h32-55,83-86H,11-31,56-62H2,1-10H3/q+3
InChIKeyJUMIQDBVPCCZCM-UHFFFAOYSA-N
XLogP15.15
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.86
LogP ≤ 515.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium with MolForge

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Related Compounds

Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
2-[4-(3-Piperidinopropoxy]phenyl)-1H-indole
CID 22507782
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
CID 166635825
Indole, 2,3-bis(p-(2-(diethylamino)ethoxy)phenyl)-
CID 22020
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
N-[3-[4-(1H-indol-2-yl)phenoxy]propyl]-4-methoxyaniline
CID 76332204
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
2-[4-[10,15,20-Tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135897829
[5-[10,20-Diethyl-15-[4-methoxy-3-[(trimethylazaniumyl)methyl]phenyl]-21,24-dihydroporphyrin-5-yl]-2-methoxyphenyl]methyl-trimethylazanium diiodide
CID 136035343

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium?
The IUPAC name of 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium (CID 90747223) is 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium.
What is the SMILES notation for 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium?
The canonical SMILES for 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium is CCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)c3ccc([nH]3)C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCC[N+](CC)(CC)CC)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium?
The InChIKey is JUMIQDBVPCCZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H114N7O4/c1-11-21-22-23-24-25-26-27-28-59-90-67-40-32-63(33-41-67)79-71-48-50-73(83-71)80(64-34-42-68(43-35-64)91-60-29-56-87(12-2,13-3)14-4)75-52-54-77(85-75)82(66-38-46-70(47-39-66)93-62-31-58-89(18-8,19-9)20-10)78-55-53-76(86-78)81(74-51-49-72(79)84-74)65-36-44-69(45-37-65)92-61-30-57-88(15-5,16-6)17-7/h32-55,83-86H,11-31,56-62H2,1-10H3/q+3.
What are the key properties of 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium?
3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium has a molecular weight of 1261.86 g/mol, XLogP of 15.15, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10,15-bis[4-[3-(triethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-triethylazanium is sourced from PubChem (CID 90747223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).