azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride

C33H52Cl2N2O3 — CID 174918053

About azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride

azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride (PubChem CID 174918053) has the molecular formula C33H52Cl2N2O3 and a molecular weight of 595.70 g/mol. Its IUPAC name is azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride.

Molecular Properties

• Compound Name: azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride
• PubChem CID: 174918053
• Molecular Formula: C33H52Cl2N2O3
• Molecular Weight: 595.70 g/mol
• Exact Mass: 594.34
• IUPAC Name: azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.Cl.N.Oc1ccccc1.[Cl-]
• InChI: InChI=1S/C27H42NO2.C6H6O.2ClH.H3N/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;7-6-4-2-1-3-5-6;;;/h8-16H,17-22H2,1-7H3;1-5,7H;2*1H;1H3/q+1;;;;/p-1
• InChIKey: YLNCCGHZZXTPSY-UHFFFAOYSA-M
• XLogP: 5.05
• TPSA: 73.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride?

The IUPAC name of azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride (CID 174918053) is azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride.

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

The canonical SMILES for azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride is CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.Cl.N.Oc1ccccc1.[Cl-].

What is the InChIKey of azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride?

The InChIKey is YLNCCGHZZXTPSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42NO2.C6H6O.2ClH.H3N/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;7-6-4-2-1-3-5-6;;;/h8-16H,17-22H2,1-7H3;1-5,7H;2*1H;1H3/q+1;;;;/p-1.

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

azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride has a molecular weight of 595.70 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride is sourced from PubChem (CID 174918053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).