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

C25H38NO2+ — CID 87816829

IUPACbenzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
SMILESCC(C)C(c1ccccc1OCCO[N+](C)(C)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H38NO2/c1-20(2)24(25(3,4)5)22-15-11-12-16-23(22)27-17-18-28-26(6,7)19-21-13-9-8-10-14-21/h8-16,20,24H,17-19H2,1-7H3/q+1
InChIKeyURYVOCMKJZUUMS-UHFFFAOYSA-N
MW384.58 g/mol
LogP6.06
Rot. Bonds9

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

benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium (PubChem CID 87816829) has the molecular formula C25H38NO2+ and a molecular weight of 384.58 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
PubChem CID87816829
Molecular FormulaC25H38NO2+
Molecular Weight384.58 g/mol
Exact Mass384.29
IUPAC Namebenzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
SMILESCC(C)C(c1ccccc1OCCO[N+](C)(C)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H38NO2/c1-20(2)24(25(3,4)5)22-15-11-12-16-23(22)27-17-18-28-26(6,7)19-21-13-9-8-10-14-21/h8-16,20,24H,17-19H2,1-7H3/q+1
InChIKeyURYVOCMKJZUUMS-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'}

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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
(1S)-1-[2-(2-phenylethoxy)phenyl]ethanol
CID 78931363
(1S)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 103939511
1-[2-(2-phenoxyethoxy)phenyl]ethanol
CID 54794905
1-[2-(2-methoxyethoxy)phenyl]-2-phenylethanol
CID 104658697
1-[2-(3,3-dimethylbutoxy)phenyl]ethanamine
CID 61481627
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
4-[2-[(1R)-1-hydroxyethyl]phenoxy]-2-methylbutan-2-ol
CID 79355173
N,2-dimethyl-4-(2-propan-2-ylphenoxy)butan-2-amine
CID 94686635
1-[2-(2-methoxyethoxy)phenyl]-2,3-dimethylbutan-1-amine
CID 105035367

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium?
The IUPAC name of benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium (CID 87816829) is benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium.
What is the SMILES notation for benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium?
The canonical SMILES for benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium is CC(C)C(c1ccccc1OCCO[N+](C)(C)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium?
The InChIKey is URYVOCMKJZUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38NO2/c1-20(2)24(25(3,4)5)22-15-11-12-16-23(22)27-17-18-28-26(6,7)19-21-13-9-8-10-14-21/h8-16,20,24H,17-19H2,1-7H3/q+1.
What are the key properties of benzyl-dimethyl-[2-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium?
benzyl-dimethyl-[2-[2-(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-[2-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium is sourced from PubChem (CID 87816829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).