[9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C51H76N3O14+ — CID 160513209

About [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 160513209) has the molecular formula C51H76N3O14+ and a molecular weight of 955.18 g/mol. Its IUPAC name is [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 160513209
• Molecular Formula: C51H76N3O14+
• Molecular Weight: 955.18 g/mol
• Exact Mass: 954.53
• IUPAC Name: [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CCN(CCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC
• InChI: InChI=1S/C51H75N3O14/c1-8-54(45-38-46(58-6)44(37-49(45)59-7)51-42-15-13-39(52(2)3)35-47(42)68-48-36-40(53(4)5)14-16-43(48)51)18-9-11-41(55)12-10-19-60-21-23-62-25-27-64-29-31-66-33-34-67-32-30-65-28-26-63-24-22-61-20-17-50(56)57/h13-16,35-38H,8-12,17-34H2,1-7H3/p+1
• InChIKey: XKNXBTVWPUOUSD-UHFFFAOYSA-O
• XLogP: 5.88
• TPSA: 169.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.18
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 160513209) is [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CCN(CCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c1cc(OC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)cc1OC.

What is the InChIKey of [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is XKNXBTVWPUOUSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H75N3O14/c1-8-54(45-38-46(58-6)44(37-49(45)59-7)51-42-15-13-39(52(2)3)35-47(42)68-48-36-40(53(4)5)14-16-43(48)51)18-9-11-41(55)12-10-19-60-21-23-62-25-27-64-29-31-66-33-34-67-32-30-65-28-26-63-24-22-61-20-17-50(56)57/h13-16,35-38H,8-12,17-34H2,1-7H3/p+1.

What are the key properties of [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 955.18 g/mol, XLogP of 5.88, 38 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 160513209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).