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

C43H49N3O — CID 172857955

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

[2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide (PubChem CID 172857955) has the molecular formula C43H49N3O and a molecular weight of 623.89 g/mol. Its IUPAC name is [2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide.

Molecular Properties

• Compound Name: [2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide
• PubChem CID: 172857955
• Molecular Formula: C43H49N3O
• Molecular Weight: 623.89 g/mol
• Exact Mass: 623.39
• IUPAC Name: [2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide
• SMILES: CCCCC(CC)C[n+]1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(-c4ccc(C(=C=[N-])C#N)cc4)ccc2O3)cc1
• InChI: InChI=1S/C43H49N3O/c1-5-9-12-32(8-4)31-46-25-21-35(22-26-46)37-18-20-42-40(28-37)43(23-10-6-2,24-11-7-3)39-27-36(17-19-41(39)47-42)33-13-15-34(16-14-33)38(29-44)30-45/h13-22,25-28,32H,5-12,23-24,31H2,1-4H3
• InChIKey: YYURLJVIXKHENA-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 59.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.89
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide?

The IUPAC name of [2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide (CID 172857955) is [2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide.

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

The canonical SMILES for [2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide is CCCCC(CC)C[n+]1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(-c4ccc(C(=C=[N-])C#N)cc4)ccc2O3)cc1.

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

The InChIKey is YYURLJVIXKHENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O/c1-5-9-12-32(8-4)31-46-25-21-35(22-26-46)37-18-20-42-40(28-37)43(23-10-6-2,24-11-7-3)39-27-36(17-19-41(39)47-42)33-13-15-34(16-14-33)38(29-44)30-45/h13-22,25-28,32H,5-12,23-24,31H2,1-4H3.

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

[2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide has a molecular weight of 623.89 g/mol, XLogP of 11.44, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide is sourced from PubChem (CID 172857955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).