N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine

C29H44F3N7 — CID 11584771

About N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine

N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine (PubChem CID 11584771) has the molecular formula C29H44F3N7 and a molecular weight of 547.71 g/mol. Its IUPAC name is N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine
• PubChem CID: 11584771
• Molecular Formula: C29H44F3N7
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.36
• IUPAC Name: N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine
• SMILES: CCCN(CCC)CCCCN(Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)CC(F)(F)F
• InChI: InChI=1S/C29H44F3N7/c1-4-15-37(16-5-2)17-6-7-18-38(24-29(30,31)32)20-25-8-10-26(11-9-25)21-39(22-27-33-12-13-34-27)23-28-35-14-19-36(28)3/h8-14,19H,4-7,15-18,20-24H2,1-3H3,(H,33,34)
• InChIKey: ACVGPBIVQDTKAK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 56.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine?

The IUPAC name of N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine (CID 11584771) is N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine.

What is the SMILES notation for N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine?

The canonical SMILES for N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine is CCCN(CCC)CCCCN(Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)CC(F)(F)F.

What is the InChIKey of N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine?

The InChIKey is ACVGPBIVQDTKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F3N7/c1-4-15-37(16-5-2)17-6-7-18-38(24-29(30,31)32)20-25-8-10-26(11-9-25)21-39(22-27-33-12-13-34-27)23-28-35-14-19-36(28)3/h8-14,19H,4-7,15-18,20-24H2,1-3H3,(H,33,34).

What are the key properties of N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine?

N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine has a molecular weight of 547.71 g/mol, XLogP of 5.61, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N,N-dipropyl-N'-(2,2,2-trifluoroethyl)butane-1,4-diamine is sourced from PubChem (CID 11584771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).