3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride

C55H72Cl2N6O2 — CID 135535833

About 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride

3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride (PubChem CID 135535833) has the molecular formula C55H72Cl2N6O2 and a molecular weight of 920.13 g/mol. Its IUPAC name is 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride.

Molecular Properties

• Compound Name: 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride
• PubChem CID: 135535833
• Molecular Formula: C55H72Cl2N6O2
• Molecular Weight: 920.13 g/mol
• Exact Mass: 918.51
• IUPAC Name: 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride
• SMILES: CCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)CCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C55H72N6O2.2ClH/c1-7-8-9-10-11-12-13-14-15-16-38-62-48-27-19-42(20-28-48)54-50-31-23-44(56-50)40-46-25-33-52(58-46)55(53-34-26-47(59-53)41-45-24-32-51(54)57-45)43-21-29-49(30-22-43)63-39-18-37-61(5,6)36-17-35-60(2,3)4;;/h19-34,40-41,56,59H,7-18,35-39H2,1-6H3;2*1H/q+2;;/p-2/b44-40-,45-41-,46-40-,47-41-,54-50-,54-51-,55-52-,55-53-
• InChIKey: AWEKHNYOKCZBDP-NPQUNUPISA-L
• XLogP: 7.24
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.13
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride?

The IUPAC name of 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride (CID 135535833) is 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride.

What is the SMILES notation for 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride?

The canonical SMILES for 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride is CCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)CCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].

What is the InChIKey of 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride?

The InChIKey is AWEKHNYOKCZBDP-NPQUNUPISA-L. The full InChI is InChI=1S/C55H72N6O2.2ClH/c1-7-8-9-10-11-12-13-14-15-16-38-62-48-27-19-42(20-28-48)54-50-31-23-44(56-50)40-46-25-33-52(58-46)55(53-34-26-47(59-53)41-45-24-32-51(54)57-45)43-21-29-49(30-22-43)63-39-18-37-61(5,6)36-17-35-60(2,3)4;;/h19-34,40-41,56,59H,7-18,35-39H2,1-6H3;2*1H/q+2;;/p-2/b44-40-,45-41-,46-40-,47-41-,54-50-,54-51-,55-52-,55-53-;;.

What are the key properties of 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride?

3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride has a molecular weight of 920.13 g/mol, XLogP of 7.24, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride is sourced from PubChem (CID 135535833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).