2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine

C35H72Cl3N7O — CID 172693045

About 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine

2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine (PubChem CID 172693045) has the molecular formula C35H72Cl3N7O and a molecular weight of 713.37 g/mol. Its IUPAC name is 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine.

Molecular Properties

• Compound Name: 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine
• PubChem CID: 172693045
• Molecular Formula: C35H72Cl3N7O
• Molecular Weight: 713.37 g/mol
• Exact Mass: 711.49
• IUPAC Name: 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine
• SMILES: CCCCN(CCCC)C1(Cl)NC(Cl)(Cl)NC(NCCCCC2CC(C)(C)N(OCCC)C(C)(C)C2)(N(CCCC)CCCC)N1
• InChI: InChI=1S/C35H72Cl3N7O/c1-10-15-23-43(24-16-11-2)34(38)40-33(36,37)41-35(42-34,44(25-17-12-3)26-18-13-4)39-22-20-19-21-30-28-31(6,7)45(46-27-14-5)32(8,9)29-30/h30,39-42H,10-29H2,1-9H3
• InChIKey: BYCJNJGXALGOEQ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 67.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.37
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine?

The IUPAC name of 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine (CID 172693045) is 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine.

What is the SMILES notation for 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine?

The canonical SMILES for 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine is CCCCN(CCCC)C1(Cl)NC(Cl)(Cl)NC(NCCCCC2CC(C)(C)N(OCCC)C(C)(C)C2)(N(CCCC)CCCC)N1.

What is the InChIKey of 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine?

The InChIKey is BYCJNJGXALGOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72Cl3N7O/c1-10-15-23-43(24-16-11-2)34(38)40-33(36,37)41-35(42-34,44(25-17-12-3)26-18-13-4)39-22-20-19-21-30-28-31(6,7)45(46-27-14-5)32(8,9)29-30/h30,39-42H,10-29H2,1-9H3.

What are the key properties of 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine?

2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine has a molecular weight of 713.37 g/mol, XLogP of 8.49, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N',2-N',4-N,4-N-tetrabutyl-4,6,6-trichloro-2-N-[4-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)butyl]-1,3,5-triazinane-2,2,4-triamine is sourced from PubChem (CID 172693045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).