trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium

C68H86N8O4+4 — CID 135410156

IUPACtrimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
SMILESC[N+](C)(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C68H86N8O4/c1-73(2,3)41-13-45-77-53-25-17-49(18-26-53)65-57-33-35-59(69-57)66(50-19-27-54(28-20-50)78-46-14-42-74(4,5)6)61-37-39-63(71-61)68(52-23-31-56(32-24-52)80-48-16-44-76(10,11)12)64-40-38-62(72-64)67(60-36-34-58(65)70-60)51-21-29-55(30-22-51)79-47-15-43-75(7,8)9/h17-40,69,72H,13-16,41-48H2,1-12H3/q+4/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyKKDDZXJXRBUALL-ZOUHOBQGSA-N
MW1079.49 g/mol
LogP13.22
Rot. Bonds24

About trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium

trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium (PubChem CID 135410156) has the molecular formula C68H86N8O4+4 and a molecular weight of 1079.49 g/mol. Its IUPAC name is trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
PubChem CID135410156
Molecular FormulaC68H86N8O4+4
Molecular Weight1079.49 g/mol
Exact Mass1078.68
IUPAC Nametrimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
SMILESC[N+](C)(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C68H86N8O4/c1-73(2,3)41-13-45-77-53-25-17-49(18-26-53)65-57-33-35-59(69-57)66(50-19-27-54(28-20-50)78-46-14-42-74(4,5)6)61-37-39-63(71-61)68(52-23-31-56(32-24-52)80-48-16-44-76(10,11)12)64-40-38-62(72-64)67(60-36-34-58(65)70-60)51-21-29-55(30-22-51)79-47-15-43-75(7,8)9/h17-40,69,72H,13-16,41-48H2,1-12H3/q+4/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyKKDDZXJXRBUALL-ZOUHOBQGSA-N
XLogP13.22
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.49
LogP ≤ 513.22
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 trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium?
The IUPAC name of trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium (CID 135410156) is trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium?
The canonical SMILES for trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium is C[N+](C)(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium?
The InChIKey is KKDDZXJXRBUALL-ZOUHOBQGSA-N. The full InChI is InChI=1S/C68H86N8O4/c1-73(2,3)41-13-45-77-53-25-17-49(18-26-53)65-57-33-35-59(69-57)66(50-19-27-54(28-20-50)78-46-14-42-74(4,5)6)61-37-39-63(71-61)68(52-23-31-56(32-24-52)80-48-16-44-76(10,11)12)64-40-38-62(72-64)67(60-36-34-58(65)70-60)51-21-29-55(30-22-51)79-47-15-43-75(7,8)9/h17-40,69,72H,13-16,41-48H2,1-12H3/q+4/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-.
What are the key properties of trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium?
trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium has a molecular weight of 1079.49 g/mol, XLogP of 13.22, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium is sourced from PubChem (CID 135410156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).