(1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride

C28H58ClNO2 — CID 88540202

IUPAC(1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C28H58NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)28(31)29(3,4)26-6-2;/h28,31H,5-26H2,1-4H3;1H/q+1;/p-1
InChIKeyGMOHNUGIRSZHQN-UHFFFAOYSA-M
MW476.23 g/mol
LogP5.19
Rot. Bonds24

About (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride

(1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride (PubChem CID 88540202) has the molecular formula C28H58ClNO2 and a molecular weight of 476.23 g/mol. Its IUPAC name is (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride.

Molecular Properties

Compound Name(1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride
PubChem CID88540202
Molecular FormulaC28H58ClNO2
Molecular Weight476.23 g/mol
Exact Mass475.42
IUPAC Name(1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C28H58NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)28(31)29(3,4)26-6-2;/h28,31H,5-26H2,1-4H3;1H/q+1;/p-1
InChIKeyGMOHNUGIRSZHQN-UHFFFAOYSA-M
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 55.19
H-Bond Donors ≤ 51
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

(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
CID 118293432
(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium
CID 87530865
1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide
CID 87883041
2-hydroxyicosan-3-one
CID 57023276
5,6,7-trihydroxytricosane-4,8-dione
CID 90387204
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride
CID 175548166
(2-hydroxy-3-oxooctyl)-trimethylazanium
CID 23183496
dimethyl-propyl-(1-tetradecanoyloxypropyl)azanium
CID 87632538
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
2-hydroxy-3-oxooctadecanoic acid
CID 21118454

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride?
The IUPAC name of (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride (CID 88540202) is (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride.
What is the SMILES notation for (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride?
The canonical SMILES for (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride is CCCCCCCCCCCCCCCCCCCCCC(=O)C(O)[N+](C)(C)CCC.[Cl-].
What is the InChIKey of (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride?
The InChIKey is GMOHNUGIRSZHQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)28(31)29(3,4)26-6-2;/h28,31H,5-26H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride?
(1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride has a molecular weight of 476.23 g/mol, XLogP of 5.19, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride is sourced from PubChem (CID 88540202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).