trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride

C75H96Cl3N7O4 — CID 173013130

About trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride

trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride (PubChem CID 173013130) has the molecular formula C75H96Cl3N7O4 and a molecular weight of 1266.00 g/mol. Its IUPAC name is trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride.

Molecular Properties

• Compound Name: trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride
• PubChem CID: 173013130
• Molecular Formula: C75H96Cl3N7O4
• Molecular Weight: 1266.00 g/mol
• Exact Mass: 1263.66
• IUPAC Name: trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride
• SMILES: CCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C(c3ccc(OCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C(c3ccc(OCCC[N+](C)(C)C)cc3)=C3/C=CC2=N3)cc1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C75H96N7O4.3ClH/c1-11-12-13-14-15-16-17-18-19-20-21-52-83-60-33-25-56(26-34-60)72-64-41-43-66(76-64)73(57-27-35-61(36-28-57)84-53-22-49-80(2,3)4)68-45-47-70(78-68)75(59-31-39-63(40-32-59)86-55-24-51-82(8,9)10)71-48-46-69(79-71)74(67-44-42-65(72)77-67)58-29-37-62(38-30-58)85-54-23-50-81(5,6)7;;;/h25-48H,11-24,49-55H2,1-10H3;3*1H/q+3;;;/p-3/b72-64-,72-65-,73-66-,73-68-,74-67-,74-69-,75-70-,75-71-
• InChIKey: DKNPTKCUTGUKTI-XNMYIGCJSA-K
• XLogP: 6.82
• TPSA: 86.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.00
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride?

The IUPAC name of trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride (CID 173013130) is trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride.

What is the SMILES notation for trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride?

The canonical SMILES for trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride is CCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C(c3ccc(OCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C(c3ccc(OCCC[N+](C)(C)C)cc3)=C3/C=CC2=N3)cc1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride?

The InChIKey is DKNPTKCUTGUKTI-XNMYIGCJSA-K. The full InChI is InChI=1S/C75H96N7O4.3ClH/c1-11-12-13-14-15-16-17-18-19-20-21-52-83-60-33-25-56(26-34-60)72-64-41-43-66(76-64)73(57-27-35-61(36-28-57)84-53-22-49-80(2,3)4)68-45-47-70(78-68)75(59-31-39-63(40-32-59)86-55-24-51-82(8,9)10)71-48-46-69(79-71)74(67-44-42-65(72)77-67)58-29-37-62(38-30-58)85-54-23-50-81(5,6)7;;;/h25-48H,11-24,49-55H2,1-10H3;3*1H/q+3;;;/p-3/b72-64-,72-65-,73-66-,73-68-,74-67-,74-69-,75-70-,75-71-;;;.

What are the key properties of trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride?

trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride has a molecular weight of 1266.00 g/mol, XLogP of 6.82, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride is sourced from PubChem (CID 173013130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).