benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate

C39H67NO6S — CID 14513259

About benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate

benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate (PubChem CID 14513259) has the molecular formula C39H67NO6S and a molecular weight of 678.03 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate.

Molecular Properties

• Compound Name: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate
• PubChem CID: 14513259
• Molecular Formula: C39H67NO6S
• Molecular Weight: 678.03 g/mol
• Exact Mass: 677.47
• IUPAC Name: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCCCCCCCCCCOS(=O)(=O)[O-]
• InChI: InChI=1S/C27H42NO2.C12H26O4S/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h8-16H,17-22H2,1-7H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1
• InChIKey: DEOQPEJZPUWTOR-UHFFFAOYSA-M
• XLogP: 9.46
• TPSA: 84.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.03
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate?

The IUPAC name of benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate (CID 14513259) is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate.

What is the SMILES notation for benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate?

The canonical SMILES for benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate is CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCCCCCCCCCCOS(=O)(=O)[O-].

What is the InChIKey of benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate?

The InChIKey is DEOQPEJZPUWTOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42NO2.C12H26O4S/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h8-16H,17-22H2,1-7H3;2-12H2,1H3,(H,13,14,15)/q+1;/p-1.

What are the key properties of benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate?

benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate has a molecular weight of 678.03 g/mol, XLogP of 9.46, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate is sourced from PubChem (CID 14513259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).