N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide

C22H34F3N9O2S — CID 20581999

About N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20581999) has the molecular formula C22H34F3N9O2S and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 20581999
• Molecular Formula: C22H34F3N9O2S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCCCN(CCCC)c1ccc(/N=N/c2nc(NCC)nc(NCC)n2)c(NS(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C22H34F3N9O2S/c1-5-9-13-34(14-10-6-2)16-11-12-17(18(15-16)33-37(35,36)22(23,24)25)31-32-21-29-19(26-7-3)28-20(30-21)27-8-4/h11-12,15,33H,5-10,13-14H2,1-4H3,(H2,26,27,28,29,30)/b32-31+
• InChIKey: LSWCDSVYDDWUNU-QNEJGDQOSA-N
• XLogP: 5.82
• TPSA: 136.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 20581999) is N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide is CCCCN(CCCC)c1ccc(/N=N/c2nc(NCC)nc(NCC)n2)c(NS(=O)(=O)C(F)(F)F)c1.

What is the InChIKey of N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is LSWCDSVYDDWUNU-QNEJGDQOSA-N. The full InChI is InChI=1S/C22H34F3N9O2S/c1-5-9-13-34(14-10-6-2)16-11-12-17(18(15-16)33-37(35,36)22(23,24)25)31-32-21-29-19(26-7-3)28-20(30-21)27-8-4/h11-12,15,33H,5-10,13-14H2,1-4H3,(H2,26,27,28,29,30)/b32-31+.

What are the key properties of N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?

N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 545.64 g/mol, XLogP of 5.82, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20581999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).