16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride

C37H74ClNO2 — CID 156780729

IUPAC16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)[NH+](C)C(C)C.[Cl-]
InChIInChI=1S/C37H73NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35(39)37(38(5)34(3)4)36(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h34,37H,6-33H2,1-5H3;1H
InChIKeyHJJOUPJWTIINRY-UHFFFAOYSA-N
MW600.46 g/mol
LogP7.38
Rot. Bonds32

About 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride

16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride (PubChem CID 156780729) has the molecular formula C37H74ClNO2 and a molecular weight of 600.46 g/mol. Its IUPAC name is 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride.

Molecular Properties

Compound Name16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride
PubChem CID156780729
Molecular FormulaC37H74ClNO2
Molecular Weight600.46 g/mol
Exact Mass599.54
IUPAC Name16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)[NH+](C)C(C)C.[Cl-]
InChIInChI=1S/C37H73NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35(39)37(38(5)34(3)4)36(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h34,37H,6-33H2,1-5H3;1H
InChIKeyHJJOUPJWTIINRY-UHFFFAOYSA-N
XLogP7.38
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.46
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride
CID 156780724
18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride
CID 140579787
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride
CID 87059389
2-hydroxyicosan-3-one
CID 57023276
19-(1-hydroxypropyl)heptatriacontane-18,20-dione
CID 173146243
2-chloroheptadecan-3-one
CID 88651520
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
2-nitrodecan-3-one
CID 13130340
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768

Frequently Asked Questions

What is the IUPAC name of 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride?
The IUPAC name of 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride (CID 156780729) is 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride.
What is the SMILES notation for 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride?
The canonical SMILES for 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride is CCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)[NH+](C)C(C)C.[Cl-].
What is the InChIKey of 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride?
The InChIKey is HJJOUPJWTIINRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35(39)37(38(5)34(3)4)36(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h34,37H,6-33H2,1-5H3;1H.
What are the key properties of 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride?
16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride has a molecular weight of 600.46 g/mol, XLogP of 7.38, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride is sourced from PubChem (CID 156780729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).