2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine

C43H50N3O+ — CID 166055587

About 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine

2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine (PubChem CID 166055587) has the molecular formula C43H50N3O+ and a molecular weight of 624.89 g/mol. Its IUPAC name is 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine.

Molecular Properties

• Compound Name: 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine
• PubChem CID: 166055587
• Molecular Formula: C43H50N3O+
• Molecular Weight: 624.89 g/mol
• Exact Mass: 624.39
• IUPAC Name: 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine
• SMILES: [C-]#[N+]C(=C=N)c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(-c4cc[n+](CC(CC)CCCC)cc4)ccc2O3)cc1
• InChI: InChI=1S/C43H50N3O/c1-6-10-13-32(9-4)31-46-26-22-34(23-27-46)37-19-21-42-39(29-37)43(24-11-7-2,25-12-8-3)38-28-36(18-20-41(38)47-42)33-14-16-35(17-15-33)40(30-44)45-5/h14-23,26-29,32,44H,6-13,24-25,31H2,1-4H3/q+1
• InChIKey: FVTWUUVWHQSGCH-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 41.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.89
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine?

The IUPAC name of 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine (CID 166055587) is 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine.

What is the SMILES notation for 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine?

The canonical SMILES for 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine is [C-]#[N+]C(=C=N)c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(-c4cc[n+](CC(CC)CCCC)cc4)ccc2O3)cc1.

What is the InChIKey of 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine?

The InChIKey is FVTWUUVWHQSGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N3O/c1-6-10-13-32(9-4)31-46-26-22-34(23-27-46)37-19-21-42-39(29-37)43(24-11-7-2,25-12-8-3)38-28-36(18-20-41(38)47-42)33-14-16-35(17-15-33)40(30-44)45-5/h14-23,26-29,32,44H,6-13,24-25,31H2,1-4H3/q+1.

What are the key properties of 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine?

2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine has a molecular weight of 624.89 g/mol, XLogP of 11.81, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine is sourced from PubChem (CID 166055587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).