trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride

C55H72Cl2N6O2 — CID 10328444

About trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride

trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride (PubChem CID 10328444) has the molecular formula C55H72Cl2N6O2 and a molecular weight of 920.13 g/mol. Its IUPAC name is trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride.

Molecular Properties

• Compound Name: trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
• PubChem CID: 10328444
• Molecular Formula: C55H72Cl2N6O2
• Molecular Weight: 920.13 g/mol
• Exact Mass: 918.51
• IUPAC Name: trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
• SMILES: CCCCCCCCCCCc1c2nc(c(-c3cccc(OCCC[N+](C)(C)C)c3)c3ccc(cc4ccc([nH]4)c(-c4cccc(OCCC[N+](C)(C)C)c4)c4nc1C=C4)[nH]3)C=C2.[Cl-].[Cl-]
• InChI: InChI=1S/C55H72N6O2.2ClH/c1-8-9-10-11-12-13-14-15-16-25-47-48-30-32-52(58-48)54(41-21-17-23-45(38-41)62-36-19-34-60(2,3)4)50-28-26-43(56-50)40-44-27-29-51(57-44)55(53-33-31-49(47)59-53)42-22-18-24-46(39-42)63-37-20-35-61(5,6)7;;/h17-18,21-24,26-33,38-40,56-57H,8-16,19-20,25,34-37H2,1-7H3;2*1H/q+2;;/p-2/b43-40-,44-40-,48-47-,49-47-,54-50-,54-52-,55-51-,55-53-
• InChIKey: SHFQMEDBVVEVNX-ODWKPRGSSA-L
• XLogP: 7.02
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.13
LogP ≤ 5	7.02
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 trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride?

The IUPAC name of trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride (CID 10328444) is trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride.

What is the SMILES notation for trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride?

The canonical SMILES for trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride is CCCCCCCCCCCc1c2nc(c(-c3cccc(OCCC[N+](C)(C)C)c3)c3ccc(cc4ccc([nH]4)c(-c4cccc(OCCC[N+](C)(C)C)c4)c4nc1C=C4)[nH]3)C=C2.[Cl-].[Cl-].

What is the InChIKey of trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride?

The InChIKey is SHFQMEDBVVEVNX-ODWKPRGSSA-L. The full InChI is InChI=1S/C55H72N6O2.2ClH/c1-8-9-10-11-12-13-14-15-16-25-47-48-30-32-52(58-48)54(41-21-17-23-45(38-41)62-36-19-34-60(2,3)4)50-28-26-43(56-50)40-44-27-29-51(57-44)55(53-33-31-49(47)59-53)42-22-18-24-46(39-42)63-37-20-35-61(5,6)7;;/h17-18,21-24,26-33,38-40,56-57H,8-16,19-20,25,34-37H2,1-7H3;2*1H/q+2;;/p-2/b43-40-,44-40-,48-47-,49-47-,54-50-,54-52-,55-51-,55-53-;;.

What are the key properties of trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride?

trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride has a molecular weight of 920.13 g/mol, XLogP of 7.02, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride is sourced from PubChem (CID 10328444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).