dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride

C23H34ClNO2 — CID 87605369

IUPACdimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride
SMILESCC(C)CC(c1ccccc1)[N+](C)(C)C(C)OCCOc1ccccc1.[Cl-]
InChIInChI=1S/C23H34NO2.ClH/c1-19(2)18-23(21-12-8-6-9-13-21)24(4,5)20(3)25-16-17-26-22-14-10-7-11-15-22;/h6-15,19-20,23H,16-18H2,1-5H3;1H/q+1;/p-1
InChIKeySCYRRUYNAUUHMO-UHFFFAOYSA-M
MW391.98 g/mol
LogP2.30
Rot. Bonds10

About dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride

dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride (PubChem CID 87605369) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride
PubChem CID87605369
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC Namedimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride
SMILESCC(C)CC(c1ccccc1)[N+](C)(C)C(C)OCCOc1ccccc1.[Cl-]
InChIInChI=1S/C23H34NO2.ClH/c1-19(2)18-23(21-12-8-6-9-13-21)24(4,5)20(3)25-16-17-26-22-14-10-7-11-15-22;/h6-15,19-20,23H,16-18H2,1-5H3;1H/q+1;/p-1
InChIKeySCYRRUYNAUUHMO-UHFFFAOYSA-M
XLogP2.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.98
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium
CID 87258781
(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium
CID 87063312
benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
CID 161190016
dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride
CID 87268759
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
2-butan-2-yloxyethoxybenzene;2-(2-methoxyethoxy)butane
CID 91062489
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
4-methyl-N-(3-phenoxypropyl)pentan-2-amine
CID 62380766
N,5-dimethyl-1-phenoxyhexan-3-amine
CID 60799426
2-phenoxyethylmercury
CID 163598363

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride?
The IUPAC name of dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride (CID 87605369) is dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride.
What is the SMILES notation for dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride?
The canonical SMILES for dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride is CC(C)CC(c1ccccc1)[N+](C)(C)C(C)OCCOc1ccccc1.[Cl-].
What is the InChIKey of dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride?
The InChIKey is SCYRRUYNAUUHMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H34NO2.ClH/c1-19(2)18-23(21-12-8-6-9-13-21)24(4,5)20(3)25-16-17-26-22-14-10-7-11-15-22;/h6-15,19-20,23H,16-18H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride?
dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride has a molecular weight of 391.98 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride is sourced from PubChem (CID 87605369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).