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

C27H42NO3+ — CID 177328486

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

(4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium (PubChem CID 177328486) has the molecular formula C27H42NO3+ and a molecular weight of 428.64 g/mol. Its IUPAC name is (4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: (4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
• PubChem CID: 177328486
• Molecular Formula: C27H42NO3+
• Molecular Weight: 428.64 g/mol
• Exact Mass: 428.32
• IUPAC Name: (4-hydroxyphenyl)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(O)cc2)cc1
• InChI: InChI=1S/C27H41NO3/c1-26(2,3)21-27(4,5)23-10-14-25(15-11-23)31-19-18-30-17-16-28(6,7)20-22-8-12-24(29)13-9-22/h8-15H,16-21H2,1-7H3/p+1
• InChIKey: BCHBYFJZOYMTPC-UHFFFAOYSA-O
• XLogP: 5.78
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium?

The IUPAC name of (4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium (CID 177328486) is (4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium.

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

The canonical SMILES for (4-hydroxyphenyl)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(O)cc2)cc1.

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

The InChIKey is BCHBYFJZOYMTPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H41NO3/c1-26(2,3)21-27(4,5)23-10-14-25(15-11-23)31-19-18-30-17-16-28(6,7)20-22-8-12-24(29)13-9-22/h8-15H,16-21H2,1-7H3/p+1.

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

(4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium has a molecular weight of 428.64 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 177328486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).