(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride

C36H72ClNO2 — CID 87059389

IUPAC(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)C(C[NH+](C)C)C(=O)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C36H71NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)34(33-37(3)4)36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h34H,5-33H2,1-4H3;1H
InChIKeyXLDAVAFXLYBBSK-UHFFFAOYSA-N
MW586.43 g/mol
LogP6.85
Rot. Bonds32

About (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride

(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride (PubChem CID 87059389) has the molecular formula C36H72ClNO2 and a molecular weight of 586.43 g/mol. Its IUPAC name is (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride.

Molecular Properties

Compound Name(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride
PubChem CID87059389
Molecular FormulaC36H72ClNO2
Molecular Weight586.43 g/mol
Exact Mass585.53
IUPAC Name(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)C(C[NH+](C)C)C(=O)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C36H71NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)34(33-37(3)4)36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h34H,5-33H2,1-4H3;1H
InChIKeyXLDAVAFXLYBBSK-UHFFFAOYSA-N
XLogP6.85
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.43
LogP ≤ 56.85
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

11-propylhenicosane-10,12-dione
CID 57313364
17-butyltritriacontane-16,18-dione
CID 173360243
13-pentadecylheptacosane-12,14-dione
CID 141100144
2-ethyl-3-oxoicosanoic acid
CID 57213641
18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride
CID 140579787
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride
CID 156780729
23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
CID 141463289
3-propyltridecane-2,4-dione
CID 24821904
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334

Frequently Asked Questions

What is the IUPAC name of (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride?
The IUPAC name of (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride (CID 87059389) is (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride.
What is the SMILES notation for (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride?
The canonical SMILES for (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride is CCCCCCCCCCCCCCCC(=O)C(C[NH+](C)C)C(=O)CCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride?
The InChIKey is XLDAVAFXLYBBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)34(33-37(3)4)36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h34H,5-33H2,1-4H3;1H.
What are the key properties of (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride?
(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride has a molecular weight of 586.43 g/mol, XLogP of 6.85, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride is sourced from PubChem (CID 87059389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).