benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium

C25H38NO2+ — CID 87334529

IUPACbenzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
SMILESCC(C)C(c1ccc(OCCO[N+](C)(C)Cc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C25H38NO2/c1-20(2)24(25(3,4)5)22-13-15-23(16-14-22)27-17-18-28-26(6,7)19-21-11-9-8-10-12-21/h8-16,20,24H,17-19H2,1-7H3/q+1
InChIKeyNBBSRXNLARSURX-UHFFFAOYSA-N
MW384.58 g/mol
LogP6.06
Rot. Bonds9

About benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium

benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium (PubChem CID 87334529) has the molecular formula C25H38NO2+ and a molecular weight of 384.58 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
PubChem CID87334529
Molecular FormulaC25H38NO2+
Molecular Weight384.58 g/mol
Exact Mass384.29
IUPAC Namebenzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
SMILESCC(C)C(c1ccc(OCCO[N+](C)(C)Cc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C25H38NO2/c1-20(2)24(25(3,4)5)22-13-15-23(16-14-22)27-17-18-28-26(6,7)19-21-11-9-8-10-12-21/h8-16,20,24H,17-19H2,1-7H3/q+1
InChIKeyNBBSRXNLARSURX-UHFFFAOYSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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'}

Analyze benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-[2-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]-dimethylazanium
CID 88512013
benzyl-dimethyl-(2-phenoxyethoxy)azanium
CID 57466456
benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
CID 87816829
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
1-[4-(2-phenylethoxy)phenyl]ethanamine
CID 16785512
benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
CID 87246655
benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
CID 161190016
N-methyl-1-[4-(2-phenoxyethoxy)phenyl]ethanamine
CID 43285217
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
1-phenylmethoxy-4-(2-propan-2-yloxyethoxy)benzene
CID 58914302

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium?
The IUPAC name of benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium (CID 87334529) is benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium.
What is the SMILES notation for benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium?
The canonical SMILES for benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium is CC(C)C(c1ccc(OCCO[N+](C)(C)Cc2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium?
The InChIKey is NBBSRXNLARSURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38NO2/c1-20(2)24(25(3,4)5)22-13-15-23(16-14-22)27-17-18-28-26(6,7)19-21-11-9-8-10-12-21/h8-16,20,24H,17-19H2,1-7H3/q+1.
What are the key properties of benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium?
benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium has a molecular weight of 384.58 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium is sourced from PubChem (CID 87334529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).