6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine

C28H26Br2Cl3N7O — CID 3103682

About 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine

6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 3103682) has the molecular formula C28H26Br2Cl3N7O and a molecular weight of 742.73 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 3103682
• Molecular Formula: C28H26Br2Cl3N7O
• Molecular Weight: 742.73 g/mol
• Exact Mass: 738.96
• IUPAC Name: 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN(CC)c1nc(NN=Cc2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2Cl)nc(Nc2ccc(C)c(Cl)c2)n1
• InChI: InChI=1S/C28H26Br2Cl3N7O/c1-4-40(5-2)28-37-26(35-21-9-6-16(3)23(32)13-21)36-27(38-28)39-34-14-18-10-19(29)11-22(30)25(18)41-15-17-7-8-20(31)12-24(17)33/h6-14H,4-5,15H2,1-3H3,(H2,35,36,37,38,39)
• InChIKey: JRMRVEXTJUORKF-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.73
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine (CID 3103682) is 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NN=Cc2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2Cl)nc(Nc2ccc(C)c(Cl)c2)n1.

What is the InChIKey of 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is JRMRVEXTJUORKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2Cl3N7O/c1-4-40(5-2)28-37-26(35-21-9-6-16(3)23(32)13-21)36-27(38-28)39-34-14-18-10-19(29)11-22(30)25(18)41-15-17-7-8-20(31)12-24(17)33/h6-14H,4-5,15H2,1-3H3,(H2,35,36,37,38,39).

What are the key properties of 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?

6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 742.73 g/mol, XLogP of 9.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-chloro-4-methylphenyl)-4-N-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3103682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).