trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium

C68H88N8O4+4 — CID 90718604

IUPACtrimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium
SMILESC[N+](C)(C)CCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCC[N+](C)(C)C)cc3)c3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)C)cc3)=c3ccc([nH]3)=C(c3ccc(OCCC[N+](C)(C)C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C68H88N8O4/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
InChIKeyNQNSVTYJGVSCEP-UHFFFAOYSA-N
MW1081.50 g/mol
LogP8.20
Rot. Bonds24

About trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium

trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium (PubChem CID 90718604) has the molecular formula C68H88N8O4+4 and a molecular weight of 1081.50 g/mol. Its IUPAC name is trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium
PubChem CID90718604
Molecular FormulaC68H88N8O4+4
Molecular Weight1081.50 g/mol
Exact Mass1080.69
IUPAC Nametrimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium
SMILESC[N+](C)(C)CCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCC[N+](C)(C)C)cc3)c3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)C)cc3)=c3ccc([nH]3)=C(c3ccc(OCCC[N+](C)(C)C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C68H88N8O4/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
InChIKeyNQNSVTYJGVSCEP-UHFFFAOYSA-N
XLogP8.20
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.50
LogP ≤ 58.20
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 trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium 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
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
2-[4-[10,15,20-Tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl nitrate
CID 136184142

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium?
The IUPAC name of trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium (CID 90718604) is trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium?
The canonical SMILES for trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium is C[N+](C)(C)CCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCC[N+](C)(C)C)cc3)c3ccc([nH]3)C(c3ccc(OCCC[N+](C)(C)C)cc3)=c3ccc([nH]3)=C(c3ccc(OCCC[N+](C)(C)C)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium?
The InChIKey is NQNSVTYJGVSCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88N8O4/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.
What are the key properties of trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium?
trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium has a molecular weight of 1081.50 g/mol, XLogP of 8.20, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium is sourced from PubChem (CID 90718604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).