triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium

C44H58N3O6+ — CID 126699685

About triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium

triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium (PubChem CID 126699685) has the molecular formula C44H58N3O6+ and a molecular weight of 724.96 g/mol. Its IUPAC name is triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium.

Molecular Properties

• Compound Name: triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium
• PubChem CID: 126699685
• Molecular Formula: C44H58N3O6+
• Molecular Weight: 724.96 g/mol
• Exact Mass: 724.43
• IUPAC Name: triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium
• SMILES: CC[N+](CC)(CC)Cc1cc(-c2c(-c3ccc(OCCOCCOC)c(C)c3)c3cc(C)cnc3c3ncc(C)cc23)ccc1COCCOCCO
• InChI: InChI=1S/C44H58N3O6/c1-8-47(9-2,10-3)29-37-26-35(11-12-36(37)30-52-20-19-50-16-15-48)42-39-24-32(5)28-46-44(39)43-38(23-31(4)27-45-43)41(42)34-13-14-40(33(6)25-34)53-22-21-51-18-17-49-7/h11-14,23-28,48H,8-10,15-22,29-30H2,1-7H3/q+1
• InChIKey: PKHDMVYNPZKSMJ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 92.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium?

The IUPAC name of triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium (CID 126699685) is triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium.

What is the SMILES notation for triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium?

The canonical SMILES for triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium is CC[N+](CC)(CC)Cc1cc(-c2c(-c3ccc(OCCOCCOC)c(C)c3)c3cc(C)cnc3c3ncc(C)cc23)ccc1COCCOCCO.

What is the InChIKey of triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium?

The InChIKey is PKHDMVYNPZKSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N3O6/c1-8-47(9-2,10-3)29-37-26-35(11-12-36(37)30-52-20-19-50-16-15-48)42-39-24-32(5)28-46-44(39)43-38(23-31(4)27-45-43)41(42)34-13-14-40(33(6)25-34)53-22-21-51-18-17-49-7/h11-14,23-28,48H,8-10,15-22,29-30H2,1-7H3/q+1.

What are the key properties of triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium?

triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium has a molecular weight of 724.96 g/mol, XLogP of 7.99, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[[2-[2-(2-hydroxyethoxy)ethoxymethyl]-5-[6-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3,8-dimethyl-1,10-phenanthrolin-5-yl]phenyl]methyl]azanium is sourced from PubChem (CID 126699685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).