[4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium

C34H47BrNO3+ — CID 177328450

About [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium

[4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium (PubChem CID 177328450) has the molecular formula C34H47BrNO3+ and a molecular weight of 597.66 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
• PubChem CID: 177328450
• Molecular Formula: C34H47BrNO3+
• Molecular Weight: 597.66 g/mol
• Exact Mass: 596.27
• IUPAC Name: [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccc(OCc3ccccc3Br)cc2)cc1
• InChI: InChI=1S/C34H47BrNO3/c1-33(2,3)26-34(4,5)29-14-18-30(19-15-29)38-23-22-37-21-20-36(6,7)24-27-12-16-31(17-13-27)39-25-28-10-8-9-11-32(28)35/h8-19H,20-26H2,1-7H3/q+1
• InChIKey: NVZMEJLVIUCBOB-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	8.41
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium?

The IUPAC name of [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium (CID 177328450) is [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium.

What is the SMILES notation for [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium?

The canonical SMILES for [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium is CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccc(OCc3ccccc3Br)cc2)cc1.

What is the InChIKey of [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium?

The InChIKey is NVZMEJLVIUCBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47BrNO3/c1-33(2,3)26-34(4,5)29-14-18-30(19-15-29)38-23-22-37-21-20-36(6,7)24-27-12-16-31(17-13-27)39-25-28-10-8-9-11-32(28)35/h8-19H,20-26H2,1-7H3/q+1.

What are the key properties of [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium?

[4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium has a molecular weight of 597.66 g/mol, XLogP of 8.41, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 177328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).