[4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium

C45H82N10O4+4 — CID 163900393

About [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium

[4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium (PubChem CID 163900393) has the molecular formula C45H82N10O4+4 and a molecular weight of 827.22 g/mol. Its IUPAC name is [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium.

Molecular Properties

• Compound Name: [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
• PubChem CID: 163900393
• Molecular Formula: C45H82N10O4+4
• Molecular Weight: 827.22 g/mol
• Exact Mass: 826.65
• IUPAC Name: [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
• SMILES: CC1(C)CC(N(c2nc(Nc3ccccc3)nc(N(C3CC(C)(C)N([OH2+])C(C)(C)C3)C3CC(C)(C)N([OH2+])C(C)(C)C3)n2)C2CC(C)(C)N([OH2+])C(C)(C)C2)CC(C)(C)N1[OH2+]
• InChI: InChI=1S/C45H78N10O4/c1-38(2)22-31(23-39(3,4)52(38)56)50(32-24-40(5,6)53(57)41(7,8)25-32)36-47-35(46-30-20-18-17-19-21-30)48-37(49-36)51(33-26-42(9,10)54(58)43(11,12)27-33)34-28-44(13,14)55(59)45(15,16)29-34/h17-21,31-34,56-59H,22-29H2,1-16H3,(H,46,47,48,49)/p+4
• InChIKey: QJIJNEZISIFHOF-UHFFFAOYSA-R
• XLogP: 5.87
• TPSA: 161.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.22
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?

The IUPAC name of [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium (CID 163900393) is [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium.

What is the SMILES notation for [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?

The canonical SMILES for [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium is CC1(C)CC(N(c2nc(Nc3ccccc3)nc(N(C3CC(C)(C)N([OH2+])C(C)(C)C3)C3CC(C)(C)N([OH2+])C(C)(C)C3)n2)C2CC(C)(C)N([OH2+])C(C)(C)C2)CC(C)(C)N1[OH2+].

What is the InChIKey of [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?

The InChIKey is QJIJNEZISIFHOF-UHFFFAOYSA-R. The full InChI is InChI=1S/C45H78N10O4/c1-38(2)22-31(23-39(3,4)52(38)56)50(32-24-40(5,6)53(57)41(7,8)25-32)36-47-35(46-30-20-18-17-19-21-30)48-37(49-36)51(33-26-42(9,10)54(58)43(11,12)27-33)34-28-44(13,14)55(59)45(15,16)29-34/h17-21,31-34,56-59H,22-29H2,1-16H3,(H,46,47,48,49)/p+4.

What are the key properties of [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?

[4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium has a molecular weight of 827.22 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-anilino-6-[bis(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethyl-1-oxoniopiperidin-4-yl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium is sourced from PubChem (CID 163900393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).