benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide

C37H53Br2NO3 — CID 177328378

About benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide

benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide (PubChem CID 177328378) has the molecular formula C37H53Br2NO3 and a molecular weight of 719.64 g/mol. Its IUPAC name is benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide.

Molecular Properties

• Compound Name: benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
• PubChem CID: 177328378
• Molecular Formula: C37H53Br2NO3
• Molecular Weight: 719.64 g/mol
• Exact Mass: 717.24
• IUPAC Name: benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(Cc2ccccc2)Cc2ccc(OCCCCBr)cc2)cc1.[Br-]
• InChI: InChI=1S/C37H53BrNO3.BrH/c1-36(2,3)30-37(4,5)33-16-20-35(21-17-33)42-27-26-40-25-23-39(6,28-31-12-8-7-9-13-31)29-32-14-18-34(19-15-32)41-24-11-10-22-38;/h7-9,12-21H,10-11,22-30H2,1-6H3;1H/q+1;/p-1
• InChIKey: NRMVZVCLHCLUHO-UHFFFAOYSA-M
• XLogP: 6.20
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.64
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide?

The IUPAC name of benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide (CID 177328378) is benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide.

What is the SMILES notation for benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide?

The canonical SMILES for benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide is CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(Cc2ccccc2)Cc2ccc(OCCCCBr)cc2)cc1.[Br-].

What is the InChIKey of benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide?

The InChIKey is NRMVZVCLHCLUHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H53BrNO3.BrH/c1-36(2,3)30-37(4,5)33-16-20-35(21-17-33)42-27-26-40-25-23-39(6,28-31-12-8-7-9-13-31)29-32-14-18-34(19-15-32)41-24-11-10-22-38;/h7-9,12-21H,10-11,22-30H2,1-6H3;1H/q+1;/p-1.

What are the key properties of benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide?

benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide has a molecular weight of 719.64 g/mol, XLogP of 6.20, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide is sourced from PubChem (CID 177328378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).