2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate

C28H38MoN2O10Si — CID 138400378

About 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate (PubChem CID 138400378) has the molecular formula C28H38MoN2O10Si and a molecular weight of 686.64 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate.

Molecular Properties

• Compound Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
• PubChem CID: 138400378
• Molecular Formula: C28H38MoN2O10Si
• Molecular Weight: 686.64 g/mol
• Exact Mass: 688.13
• IUPAC Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O.O.O.O=[Si]([O-])O.[Mo+2].[OH-]
• InChI: InChI=1S/C28H30N2O3.Mo.HO3Si.4H2O/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;;1-4(2)3;;;;/h9-18H,5-8H2,1-4H3;;1H;4*1H2/q;+2;-1;;;;/p-1
• InChIKey: SBBBVBFDAXSJQO-UHFFFAOYSA-M
• XLogP: -0.67
• TPSA: 244.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.64
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate?

The IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate (CID 138400378) is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate.

What is the SMILES notation for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate?

The canonical SMILES for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate is CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O.O.O.O=[Si]([O-])O.[Mo+2].[OH-].

What is the InChIKey of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate?

The InChIKey is SBBBVBFDAXSJQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N2O3.Mo.HO3Si.4H2O/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;;1-4(2)3;;;;/h9-18H,5-8H2,1-4H3;;1H;4*1H2/q;+2;-1;;;;/p-1.

What are the key properties of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate?

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate has a molecular weight of 686.64 g/mol, XLogP of -0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate is sourced from PubChem (CID 138400378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).