dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride

C27H48ClNO2 — CID 23432839

IUPACdimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
SMILESCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)Oc1ccccc1.[Cl-]
InChIInChI=1S/C27H48NO2.ClH/c1-4-5-6-7-13-19-24-28(2,3)25-20-14-11-9-8-10-12-18-23-27(29)30-26-21-16-15-17-22-26;/h15-17,21-22H,4-14,18-20,23-25H2,1-3H3;1H/q+1;/p-1
InChIKeyCICFLWYXGGPEOO-UHFFFAOYSA-M
MW454.14 g/mol
LogP4.54
Rot. Bonds19

About dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride

dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride (PubChem CID 23432839) has the molecular formula C27H48ClNO2 and a molecular weight of 454.14 g/mol. Its IUPAC name is dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
PubChem CID23432839
Molecular FormulaC27H48ClNO2
Molecular Weight454.14 g/mol
Exact Mass453.34
IUPAC Namedimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
SMILESCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)Oc1ccccc1.[Cl-]
InChIInChI=1S/C27H48NO2.ClH/c1-4-5-6-7-13-19-24-28(2,3)25-20-14-11-9-8-10-12-18-23-27(29)30-26-21-16-15-17-22-26;/h15-17,21-22H,4-14,18-20,23-25H2,1-3H3;1H/q+1;/p-1
InChIKeyCICFLWYXGGPEOO-UHFFFAOYSA-M
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.14
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
diphenyl nonanedioate
CID 18428919
phenyl 5-methyliminooctadecanoate
CID 139895338
dimethyl(dioctadecyl)azanium;methyl octadecanoate
CID 19424818

Frequently Asked Questions

What is the IUPAC name of dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride?
The IUPAC name of dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride (CID 23432839) is dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride.
What is the SMILES notation for dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride?
The canonical SMILES for dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride is CCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)Oc1ccccc1.[Cl-].
What is the InChIKey of dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride?
The InChIKey is CICFLWYXGGPEOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H48NO2.ClH/c1-4-5-6-7-13-19-24-28(2,3)25-20-14-11-9-8-10-12-18-23-27(29)30-26-21-16-15-17-22-26;/h15-17,21-22H,4-14,18-20,23-25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride?
dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride has a molecular weight of 454.14 g/mol, XLogP of 4.54, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride is sourced from PubChem (CID 23432839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).