trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium

C72H94N8O4+4 — CID 136707614

About trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium

trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium (PubChem CID 136707614) has the molecular formula C72H94N8O4+4 and a molecular weight of 1135.60 g/mol. Its IUPAC name is trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
• PubChem CID: 136707614
• Molecular Formula: C72H94N8O4+4
• Molecular Weight: 1135.60 g/mol
• Exact Mass: 1134.74
• IUPAC Name: trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
• SMILES: C[N+](C)(C)CCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCCCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C72H94N8O4/c1-77(2,3)45-13-17-49-81-57-29-21-53(22-30-57)69-61-37-39-63(73-61)70(54-23-31-58(32-24-54)82-50-18-14-46-78(4,5)6)65-41-43-67(75-65)72(56-27-35-60(36-28-56)84-52-20-16-48-80(10,11)12)68-44-42-66(76-68)71(64-40-38-62(69)74-64)55-25-33-59(34-26-55)83-51-19-15-47-79(7,8)9/h21-44,73,76H,13-20,45-52H2,1-12H3/q+4/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-
• InChIKey: NPTAOHUYZBHTEO-CIILXYKUSA-N
• XLogP: 14.78
• TPSA: 94.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.60
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium?

The IUPAC name of trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium (CID 136707614) is trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium.

What is the SMILES notation for trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium?

The canonical SMILES for trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium is C[N+](C)(C)CCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(OCCCC[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium?

The InChIKey is NPTAOHUYZBHTEO-CIILXYKUSA-N. The full InChI is InChI=1S/C72H94N8O4/c1-77(2,3)45-13-17-49-81-57-29-21-53(22-30-57)69-61-37-39-63(73-61)70(54-23-31-58(32-24-54)82-50-18-14-46-78(4,5)6)65-41-43-67(75-65)72(56-27-35-60(36-28-56)84-52-20-16-48-80(10,11)12)68-44-42-66(76-68)71(64-40-38-62(69)74-64)55-25-33-59(34-26-55)83-51-19-15-47-79(7,8)9/h21-44,73,76H,13-20,45-52H2,1-12H3/q+4/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-.

What are the key properties of trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium?

trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium has a molecular weight of 1135.60 g/mol, XLogP of 14.78, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium is sourced from PubChem (CID 136707614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).