(2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide

C28H42Br4N4O2 — CID 16743

About (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide

(2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide (PubChem CID 16743) has the molecular formula C28H42Br4N4O2 and a molecular weight of 786.29 g/mol. Its IUPAC name is (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide.

Molecular Properties

• Compound Name: (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide
• PubChem CID: 16743
• Molecular Formula: C28H42Br4N4O2
• Molecular Weight: 786.29 g/mol
• Exact Mass: 782.00
• IUPAC Name: (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide
• SMILES: CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Br)Cc1ccccc1Br.[Br-].[Br-]
• InChI: InChI=1S/C28H40Br2N4O2.2BrH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H
• InChIKey: LMNWGGGPYSUIGR-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.29
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide?

The IUPAC name of (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide (CID 16743) is (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide.

What is the SMILES notation for (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide?

The canonical SMILES for (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide is CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Br)Cc1ccccc1Br.[Br-].[Br-].

What is the InChIKey of (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide?

The InChIKey is LMNWGGGPYSUIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40Br2N4O2.2BrH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H.

What are the key properties of (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide?

(2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide has a molecular weight of 786.29 g/mol, XLogP of -1.13, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium dibromide is sourced from PubChem (CID 16743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).