2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C41H58N8O6+2 — CID 134530835

About 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 134530835) has the molecular formula C41H58N8O6+2 and a molecular weight of 758.96 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• PubChem CID: 134530835
• Molecular Formula: C41H58N8O6+2
• Molecular Weight: 758.96 g/mol
• Exact Mass: 758.45
• IUPAC Name: 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N=[N+]=[N-])cc21
• InChI: InChI=1S/C41H56N8O6/c1-49(2,3)21-18-44-40(51)17-22-52-24-26-54-28-29-55-27-25-53-23-19-45-39(50)12-8-5-9-20-48-38-31-34(46-47-43)14-16-36(38)35-15-13-33(42)30-37(35)41(48)32-10-6-4-7-11-32/h4,6-7,10-11,13-16,30-31H,5,8-9,12,17-29,42H2,1-3H3/p+2
• InChIKey: LBOONOVDWHYHBX-UHFFFAOYSA-P
• XLogP: 5.43
• TPSA: 173.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.96
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 134530835) is 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N=[N+]=[N-])cc21.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is LBOONOVDWHYHBX-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H56N8O6/c1-49(2,3)21-18-44-40(51)17-22-52-24-26-54-28-29-55-27-25-53-23-19-45-39(50)12-8-5-9-20-48-38-31-34(46-47-43)14-16-36(38)35-15-13-33(42)30-37(35)41(48)32-10-6-4-7-11-32/h4,6-7,10-11,13-16,30-31H,5,8-9,12,17-29,42H2,1-3H3/p+2.

What are the key properties of 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 758.96 g/mol, XLogP of 5.43, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 134530835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).