[4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide

C31H49Br2NO3 — CID 177328319

About [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide

[4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide (PubChem CID 177328319) has the molecular formula C31H49Br2NO3 and a molecular weight of 643.55 g/mol. Its IUPAC name is [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide.

Molecular Properties

• Compound Name: [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
• PubChem CID: 177328319
• Molecular Formula: C31H49Br2NO3
• Molecular Weight: 643.55 g/mol
• Exact Mass: 641.21
• IUPAC Name: [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
• SMILES: CC(Br)CCOc1ccc(C[N+](C)(C)CCOCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.[Br-]
• InChI: InChI=1S/C31H49BrNO3.BrH/c1-25(32)17-19-35-28-13-9-26(10-14-28)23-33(7,8)18-20-34-21-22-36-29-15-11-27(12-16-29)31(5,6)24-30(2,3)4;/h9-16,25H,17-24H2,1-8H3;1H/q+1;/p-1
• InChIKey: WFVPHWFMWLCTFF-UHFFFAOYSA-M
• XLogP: 4.63
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.55
LogP ≤ 5	4.63
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 [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide?

The IUPAC name of [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide (CID 177328319) is [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide.

What is the SMILES notation for [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide?

The canonical SMILES for [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide is CC(Br)CCOc1ccc(C[N+](C)(C)CCOCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.[Br-].

What is the InChIKey of [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide?

The InChIKey is WFVPHWFMWLCTFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H49BrNO3.BrH/c1-25(32)17-19-35-28-13-9-26(10-14-28)23-33(7,8)18-20-34-21-22-36-29-15-11-27(12-16-29)31(5,6)24-30(2,3)4;/h9-16,25H,17-24H2,1-8H3;1H/q+1;/p-1.

What are the key properties of [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide?

[4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide has a molecular weight of 643.55 g/mol, XLogP of 4.63, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide is sourced from PubChem (CID 177328319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).