18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride

C40H80ClNO2 — CID 140579787

IUPAC18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)[NH+](C)CC.[Cl-]
InChIInChI=1S/C40H79NO2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(42)40(41(4)7-3)39(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h40H,5-37H2,1-4H3;1H
InChIKeyQCSAIUNHJGKKMK-UHFFFAOYSA-N
MW642.54 g/mol
LogP8.55
Rot. Bonds36

About 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride

18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride (PubChem CID 140579787) has the molecular formula C40H80ClNO2 and a molecular weight of 642.54 g/mol. Its IUPAC name is 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride.

Molecular Properties

Compound Name18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride
PubChem CID140579787
Molecular FormulaC40H80ClNO2
Molecular Weight642.54 g/mol
Exact Mass641.59
IUPAC Name18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)[NH+](C)CC.[Cl-]
InChIInChI=1S/C40H79NO2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(42)40(41(4)7-3)39(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h40H,5-37H2,1-4H3;1H
InChIKeyQCSAIUNHJGKKMK-UHFFFAOYSA-N
XLogP8.55
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.54
LogP ≤ 58.55
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

16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride
CID 156780729
(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride
CID 87059389
19-(1-hydroxypropyl)heptatriacontane-18,20-dione
CID 173146243
[(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride
CID 156780724
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
9-silylheptadecane-8,10-dione
CID 175052946
2-hydroxyicosan-3-one
CID 57023276
2-amino-3-methyldodecan-4-one
CID 116612115
2-oxononane-1,1-disulfonic acid
CID 87776874

Frequently Asked Questions

What is the IUPAC name of 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride?
The IUPAC name of 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride (CID 140579787) is 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride.
What is the SMILES notation for 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride?
The canonical SMILES for 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride is CCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)[NH+](C)CC.[Cl-].
What is the InChIKey of 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride?
The InChIKey is QCSAIUNHJGKKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO2.ClH/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(42)40(41(4)7-3)39(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;/h40H,5-37H2,1-4H3;1H.
What are the key properties of 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride?
18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride has a molecular weight of 642.54 g/mol, XLogP of 8.55, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride is sourced from PubChem (CID 140579787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).