diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride

C33H68ClNO2 — CID 18783315

IUPACdiethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride
SMILESCCCCCCCCCCCCCCOC(C)(C(=O)CCCCCCCCCCC)[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C33H68NO2.ClH/c1-7-11-13-15-17-19-20-21-23-25-27-29-31-36-33(5,34(6,9-3)10-4)32(35)30-28-26-24-22-18-16-14-12-8-2;/h7-31H2,1-6H3;1H/q+1;/p-1
InChIKeyHUNLOLHUVBWRJE-UHFFFAOYSA-M
MW546.37 g/mol
LogP7.40
Rot. Bonds28

About diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride

diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride (PubChem CID 18783315) has the molecular formula C33H68ClNO2 and a molecular weight of 546.37 g/mol. Its IUPAC name is diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride.

Molecular Properties

Compound Namediethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride
PubChem CID18783315
Molecular FormulaC33H68ClNO2
Molecular Weight546.37 g/mol
Exact Mass545.49
IUPAC Namediethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride
SMILESCCCCCCCCCCCCCCOC(C)(C(=O)CCCCCCCCCCC)[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C33H68NO2.ClH/c1-7-11-13-15-17-19-20-21-23-25-27-29-31-36-33(5,34(6,9-3)10-4)32(35)30-28-26-24-22-18-16-14-12-8-2;/h7-31H2,1-6H3;1H/q+1;/p-1
InChIKeyHUNLOLHUVBWRJE-UHFFFAOYSA-M
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.37
LogP ≤ 57.40
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

(1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium
CID 159670547
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
CID 90248450
hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate
CID 175291698
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
2-hexoxy-2-methylpropanoic acid
CID 114989010
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride?
The IUPAC name of diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride (CID 18783315) is diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride.
What is the SMILES notation for diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride?
The canonical SMILES for diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride is CCCCCCCCCCCCCCOC(C)(C(=O)CCCCCCCCCCC)[N+](C)(CC)CC.[Cl-].
What is the InChIKey of diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride?
The InChIKey is HUNLOLHUVBWRJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H68NO2.ClH/c1-7-11-13-15-17-19-20-21-23-25-27-29-31-36-33(5,34(6,9-3)10-4)32(35)30-28-26-24-22-18-16-14-12-8-2;/h7-31H2,1-6H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride?
diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride has a molecular weight of 546.37 g/mol, XLogP of 7.40, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride is sourced from PubChem (CID 18783315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).