[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium

C47H62NO8+ — CID 126699669

About [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium

[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium (PubChem CID 126699669) has the molecular formula C47H62NO8+ and a molecular weight of 769.01 g/mol. Its IUPAC name is [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium
• PubChem CID: 126699669
• Molecular Formula: C47H62NO8+
• Molecular Weight: 769.01 g/mol
• Exact Mass: 768.45
• IUPAC Name: [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium
• SMILES: COCCOCCOCCOc1ccc(-c2c(-c3ccc(COCCOCCOCCO)c(C[N+](C)(C)C)c3)c3cc(C)ccc3c3ccc(C)cc23)cc1C
• InChI: InChI=1S/C47H62NO8/c1-34-8-13-41-42-14-9-35(2)29-44(42)47(38-10-11-39(40(31-38)32-48(4,5)6)33-55-25-24-53-21-20-51-17-16-49)46(43(41)28-34)37-12-15-45(36(3)30-37)56-27-26-54-23-22-52-19-18-50-7/h8-15,28-31,49H,16-27,32-33H2,1-7H3/q+1
• InChIKey: IFASRODJURKSSE-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.01
LogP ≤ 5	8.06
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 [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium?

The IUPAC name of [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium (CID 126699669) is [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium?

The canonical SMILES for [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium is COCCOCCOCCOc1ccc(-c2c(-c3ccc(COCCOCCOCCO)c(C[N+](C)(C)C)c3)c3cc(C)ccc3c3ccc(C)cc23)cc1C.

What is the InChIKey of [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium?

The InChIKey is IFASRODJURKSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62NO8/c1-34-8-13-41-42-14-9-35(2)29-44(42)47(38-10-11-39(40(31-38)32-48(4,5)6)33-55-25-24-53-21-20-51-17-16-49)46(43(41)28-34)37-12-15-45(36(3)30-37)56-27-26-54-23-22-52-19-18-50-7/h8-15,28-31,49H,16-27,32-33H2,1-7H3/q+1.

What are the key properties of [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium?

[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium has a molecular weight of 769.01 g/mol, XLogP of 8.06, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[10-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylphenyl]-2,7-dimethylphenanthren-9-yl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 126699669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).