[9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C35H43ClN3O6+ — CID 58905807

About [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 58905807) has the molecular formula C35H43ClN3O6+ and a molecular weight of 637.20 g/mol. Its IUPAC name is [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 58905807
• Molecular Formula: C35H43ClN3O6+
• Molecular Weight: 637.20 g/mol
• Exact Mass: 636.28
• IUPAC Name: [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1
• InChIKey: YORHEDWUCXZZLS-UHFFFAOYSA-O
• XLogP: 5.56
• TPSA: 104.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.20
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 58905807) is [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is YORHEDWUCXZZLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1.

What are the key properties of [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 637.20 g/mol, XLogP of 5.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58905807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).