[6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite

C42H60N5O10SSi- — CID 157178336

About [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite

[6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite (PubChem CID 157178336) has the molecular formula C42H60N5O10SSi- and a molecular weight of 855.12 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite
• PubChem CID: 157178336
• Molecular Formula: C42H60N5O10SSi-
• Molecular Weight: 855.12 g/mol
• Exact Mass: 854.38
• IUPAC Name: [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite
• SMILES: CCO[Si](CCCNC(=O)N1CCN(C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)CC1)(OCC)OCC.O=S([O-])O[O-]
• InChI: InChI=1S/C42H59N5O6Si.H2O4S/c1-8-44(9-2)32-20-22-36-38(30-32)53-39-31-33(45(10-3)11-4)21-23-37(39)40(36)34-18-15-16-19-35(34)41(48)46-25-27-47(28-26-46)42(49)43-24-17-29-54(50-12-5,51-13-6)52-14-7;1-4-5(2)3/h15-16,18-23,30-31H,8-14,17,24-29H2,1-7H3;1H,(H,2,3)/p-1
• InChIKey: DXPRGDOCEDCUGG-UHFFFAOYSA-M
• XLogP: 4.84
• TPSA: 172.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.12
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite?

The IUPAC name of [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite (CID 157178336) is [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite.

What is the SMILES notation for [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite?

The canonical SMILES for [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite is CCO[Si](CCCNC(=O)N1CCN(C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)CC1)(OCC)OCC.O=S([O-])O[O-].

What is the InChIKey of [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite?

The InChIKey is DXPRGDOCEDCUGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H59N5O6Si.H2O4S/c1-8-44(9-2)32-20-22-36-38(30-32)53-39-31-33(45(10-3)11-4)21-23-37(39)40(36)34-18-15-16-19-35(34)41(48)46-25-27-47(28-26-46)42(49)43-24-17-29-54(50-12-5,51-13-6)52-14-7;1-4-5(2)3/h15-16,18-23,30-31H,8-14,17,24-29H2,1-7H3;1H,(H,2,3)/p-1.

What are the key properties of [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite?

[6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite has a molecular weight of 855.12 g/mol, XLogP of 4.84, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite is sourced from PubChem (CID 157178336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).