benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium

C25H38NO2+ — CID 88512013

IUPACbenzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium
SMILESCCC(C)C(c1ccc(OCCO[N+](C)(C)Cc2ccccc2)cc1)C(C)C
InChIInChI=1S/C25H38NO2/c1-7-21(4)25(20(2)3)23-13-15-24(16-14-23)27-17-18-28-26(5,6)19-22-11-9-8-10-12-22/h8-16,20-21,25H,7,17-19H2,1-6H3/q+1
InChIKeyAUBTUQWAWKZFSX-UHFFFAOYSA-N
MW384.58 g/mol
LogP6.06
Rot. Bonds11

About benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium

benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium (PubChem CID 88512013) has the molecular formula C25H38NO2+ and a molecular weight of 384.58 g/mol. Its IUPAC name is benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium
PubChem CID88512013
Molecular FormulaC25H38NO2+
Molecular Weight384.58 g/mol
Exact Mass384.29
IUPAC Namebenzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium
SMILESCCC(C)C(c1ccc(OCCO[N+](C)(C)Cc2ccccc2)cc1)C(C)C
InChIInChI=1S/C25H38NO2/c1-7-21(4)25(20(2)3)23-13-15-24(16-14-23)27-17-18-28-26(5,6)19-22-11-9-8-10-12-22/h8-16,20-21,25H,7,17-19H2,1-6H3/q+1
InChIKeyAUBTUQWAWKZFSX-UHFFFAOYSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
CID 87334529
benzyl-dimethyl-(2-phenoxyethoxy)azanium
CID 57466456
benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
CID 87816829
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
1-phenylmethoxy-4-(2-propan-2-yloxyethoxy)benzene
CID 58914302
1-[4-(2-phenylethoxy)phenyl]ethanamine
CID 16785512
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium?
The IUPAC name of benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium (CID 88512013) is benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium.
What is the SMILES notation for benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium?
The canonical SMILES for benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium is CCC(C)C(c1ccc(OCCO[N+](C)(C)Cc2ccccc2)cc1)C(C)C.
What is the InChIKey of benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium?
The InChIKey is AUBTUQWAWKZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38NO2/c1-7-21(4)25(20(2)3)23-13-15-24(16-14-23)27-17-18-28-26(5,6)19-22-11-9-8-10-12-22/h8-16,20-21,25H,7,17-19H2,1-6H3/q+1.
What are the key properties of benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium?
benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium has a molecular weight of 384.58 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium is sourced from PubChem (CID 88512013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).