benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride

C25H38ClNO2 — CID 88620305

IUPACbenzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride
SMILESCCCCCC(C)(C)C(CO[N+](C)(C)Cc1ccccc1)Oc1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO2.ClH/c1-6-7-14-19-25(2,3)24(28-23-17-12-9-13-18-23)21-27-26(4,5)20-22-15-10-8-11-16-22;/h8-13,15-18,24H,6-7,14,19-21H2,1-5H3;1H/q+1;/p-1
InChIKeyNBKUOMGDCBDDRE-UHFFFAOYSA-M
MW420.04 g/mol
LogP3.25
Rot. Bonds12

About benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride

benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride (PubChem CID 88620305) has the molecular formula C25H38ClNO2 and a molecular weight of 420.04 g/mol. Its IUPAC name is benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride
PubChem CID88620305
Molecular FormulaC25H38ClNO2
Molecular Weight420.04 g/mol
Exact Mass419.26
IUPAC Namebenzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride
SMILESCCCCCC(C)(C)C(CO[N+](C)(C)Cc1ccccc1)Oc1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO2.ClH/c1-6-7-14-19-25(2,3)24(28-23-17-12-9-13-18-23)21-27-26(4,5)20-22-15-10-8-11-16-22;/h8-13,15-18,24H,6-7,14,19-21H2,1-5H3;1H/q+1;/p-1
InChIKeyNBKUOMGDCBDDRE-UHFFFAOYSA-M
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.04
LogP ≤ 53.25
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-phenoxyethoxy)azanium
CID 57466456
2-(1-phenoxyethoxy)undecan-2-ol
CID 175233891
2-methyl-3-phenoxyhexadecan-2-amine;hydrochloride
CID 175368556
1,1,1-trifluoropentadecan-2-yloxybenzene
CID 141219706
benzyl-methyl-octyl-propan-2-ylazanium chloride
CID 162516687
3,3-dimethyldodec-1-en-4-yloxybenzene
CID 158926907
3,3-dimethyltetradecylbenzene
CID 141108755
benzyl-heptyl-dimethylazanium chloride
CID 23274918
dimethyl-octadecyl-phenylmethoxyazanium chloride
CID 174964259
benzyl-(2-dodecoxyethyl)-dimethylazanium chloride
CID 11965151
2,6,6-trimethylnonadecylbenzene
CID 57171875
2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
CID 70520234

Frequently Asked Questions

What is the IUPAC name of benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride?
The IUPAC name of benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride (CID 88620305) is benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride?
The canonical SMILES for benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride is CCCCCC(C)(C)C(CO[N+](C)(C)Cc1ccccc1)Oc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride?
The InChIKey is NBKUOMGDCBDDRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38NO2.ClH/c1-6-7-14-19-25(2,3)24(28-23-17-12-9-13-18-23)21-27-26(4,5)20-22-15-10-8-11-16-22;/h8-13,15-18,24H,6-7,14,19-21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride?
benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride has a molecular weight of 420.04 g/mol, XLogP of 3.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3,3-dimethyl-2-phenoxyoctoxy)-dimethylazanium chloride is sourced from PubChem (CID 88620305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).