trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium

C42H46N6O2+2 — CID 135466414

About trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium

trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium (PubChem CID 135466414) has the molecular formula C42H46N6O2+2 and a molecular weight of 666.87 g/mol. Its IUPAC name is trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
• PubChem CID: 135466414
• Molecular Formula: C42H46N6O2+2
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.37
• IUPAC Name: trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
• SMILES: C[N+](C)(C)CCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C42H46N6O2/c1-47(2,3)23-25-49-35-15-7-29(8-16-35)41-37-19-11-31(43-37)27-33-13-21-39(45-33)42(30-9-17-36(18-10-30)50-26-24-48(4,5)6)40-22-14-34(46-40)28-32-12-20-38(41)44-32/h7-22,27-28,43,46H,23-26H2,1-6H3/q+2/b31-27-,32-28-,33-27-,34-28-,41-37-,41-38-,42-39-,42-40-
• InChIKey: CHDFSIFJHJRNSN-XWISPGCNSA-N
• XLogP: 8.16
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium?

The IUPAC name of trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium (CID 135466414) is trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium.

What is the SMILES notation for trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium?

The canonical SMILES for trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium is C[N+](C)(C)CCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium?

The InChIKey is CHDFSIFJHJRNSN-XWISPGCNSA-N. The full InChI is InChI=1S/C42H46N6O2/c1-47(2,3)23-25-49-35-15-7-29(8-16-35)41-37-19-11-31(43-37)27-33-13-21-39(45-33)42(30-9-17-36(18-10-30)50-26-24-48(4,5)6)40-22-14-34(46-40)28-32-12-20-38(41)44-32/h7-22,27-28,43,46H,23-26H2,1-6H3/q+2/b31-27-,32-28-,33-27-,34-28-,41-37-,41-38-,42-39-,42-40-.

What are the key properties of trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium?

trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium has a molecular weight of 666.87 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium is sourced from PubChem (CID 135466414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).