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

C44H52N6O2+2 — CID 91221053

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

trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium (PubChem CID 91221053) has the molecular formula C44H52N6O2+2 and a molecular weight of 696.94 g/mol. Its IUPAC name is trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium
• PubChem CID: 91221053
• Molecular Formula: C44H52N6O2+2
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.41
• IUPAC Name: trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium
• SMILES: C[N+](C)(C)CCCOc1cccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cccc(OCCC[N+](C)(C)C)c3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c1
• InChI: InChI=1S/C44H52N6O2/c1-49(2,3)23-9-25-51-37-13-7-11-31(27-37)43-39-19-15-33(45-39)29-35-17-21-41(47-35)44(42-22-18-36(48-42)30-34-16-20-40(43)46-34)32-12-8-14-38(28-32)52-26-10-24-50(4,5)6/h7-8,11-22,27-30,45-48H,9-10,23-26H2,1-6H3/q+2
• InChIKey: BYBBQYMRXZXLDU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 81.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium?

The IUPAC name of trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium (CID 91221053) is trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium.

What is the SMILES notation for trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium?

The canonical SMILES for trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium is C[N+](C)(C)CCCOc1cccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cccc(OCCC[N+](C)(C)C)c3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c1.

What is the InChIKey of trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium?

The InChIKey is BYBBQYMRXZXLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O2/c1-49(2,3)23-9-25-51-37-13-7-11-31(27-37)43-39-19-15-33(45-39)29-35-17-21-41(47-35)44(42-22-18-36(48-42)30-34-16-20-40(43)46-34)32-12-8-14-38(28-32)52-26-10-24-50(4,5)6/h7-8,11-22,27-30,45-48H,9-10,23-26H2,1-6H3/q+2.

What are the key properties of trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium?

trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium has a molecular weight of 696.94 g/mol, XLogP of 4.41, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium is sourced from PubChem (CID 91221053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).