[2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate

C33H40ClN3O5 — CID 86305256

About [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate

[2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate (PubChem CID 86305256) has the molecular formula C33H40ClN3O5 and a molecular weight of 594.15 g/mol. Its IUPAC name is [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate.

Molecular Properties

• Compound Name: [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate
• PubChem CID: 86305256
• Molecular Formula: C33H40ClN3O5
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.27
• IUPAC Name: [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate
• SMILES: C[N+](C)=c1ccc2c(-c3ccc(C(=O)NCCOCCOCCCCCCCl)cc3C[O-])c3ccc(N)cc3oc-2c1
• InChI: InChI=1S/C33H39ClN3O5/c1-37(2)26-9-12-29-31(21-26)42-30-20-25(35)8-11-28(30)32(29)27-10-7-23(19-24(27)22-38)33(39)36-14-16-41-18-17-40-15-6-4-3-5-13-34/h7-12,19-21,35H,3-6,13-18,22H2,1-2H3,(H,36,39)/q-1/p+1
• InChIKey: IDBRZPDZBIEJFM-UHFFFAOYSA-O
• XLogP: 4.24
• TPSA: 112.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.15
LogP ≤ 5	4.24
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': 'aniline', '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 [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate?

The IUPAC name of [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate (CID 86305256) is [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate.

What is the SMILES notation for [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate?

The canonical SMILES for [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate is C[N+](C)=c1ccc2c(-c3ccc(C(=O)NCCOCCOCCCCCCCl)cc3C[O-])c3ccc(N)cc3oc-2c1.

What is the InChIKey of [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate?

The InChIKey is IDBRZPDZBIEJFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39ClN3O5/c1-37(2)26-9-12-29-31(21-26)42-30-20-25(35)8-11-28(30)32(29)27-10-7-23(19-24(27)22-38)33(39)36-14-16-41-18-17-40-15-6-4-3-5-13-34/h7-12,19-21,35H,3-6,13-18,22H2,1-2H3,(H,36,39)/q-1/p+1.

What are the key properties of [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate?

[2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate has a molecular weight of 594.15 g/mol, XLogP of 4.24, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate is sourced from PubChem (CID 86305256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).