acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium

C13H28N2O4+2 — CID 21299630

IUPACacetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium
SMILESCC(=O)[N+](C)(C)C(C)(CCC(=O)[N+](C)(C)C)C(O)O
InChIInChI=1S/C13H28N2O4/c1-10(16)15(6,7)13(2,12(18)19)9-8-11(17)14(3,4)5/h12,18-19H,8-9H2,1-7H3/q+2
InChIKeyLSYGPXLSLJIPRA-UHFFFAOYSA-N
MW276.38 g/mol
LogP-0.31
Rot. Bonds5

About acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium

acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium (PubChem CID 21299630) has the molecular formula C13H28N2O4+2 and a molecular weight of 276.38 g/mol. Its IUPAC name is acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium.

Molecular Properties

Compound Nameacetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium
PubChem CID21299630
Molecular FormulaC13H28N2O4+2
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Nameacetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium
SMILESCC(=O)[N+](C)(C)C(C)(CCC(=O)[N+](C)(C)C)C(O)O
InChIInChI=1S/C13H28N2O4/c1-10(16)15(6,7)13(2,12(18)19)9-8-11(17)14(3,4)5/h12,18-19H,8-9H2,1-7H3/q+2
InChIKeyLSYGPXLSLJIPRA-UHFFFAOYSA-N
XLogP-0.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-(carboxymethyl)-1,2-dihydroxy-3-oxohexyl]-trimethylazanium
CID 140592473
acetyl-dimethyl-(2-methyl-1-oxopropan-2-yl)azanium
CID 173152250
5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride
CID 174430832
acetic acid;2-[hydroxy(methoxy)methoxy]acetic acid
CID 88732357
(2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid
CID 171833577
[4-(carboxymethyl)-4-hydroxy-2,2-dimethyl-5-oxohexan-3-yl]-trimethylazanium
CID 131715697
5,5-difluorohexanoic acid
CID 53418167
2-[hydroxy(methoxy)methoxy]acetic acid
CID 88732358
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
CID 11217802
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406

Frequently Asked Questions

What is the IUPAC name of acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium?
The IUPAC name of acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium (CID 21299630) is acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium.
What is the SMILES notation for acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium?
The canonical SMILES for acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium is CC(=O)[N+](C)(C)C(C)(CCC(=O)[N+](C)(C)C)C(O)O.
What is the InChIKey of acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium?
The InChIKey is LSYGPXLSLJIPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4/c1-10(16)15(6,7)13(2,12(18)19)9-8-11(17)14(3,4)5/h12,18-19H,8-9H2,1-7H3/q+2.
What are the key properties of acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium?
acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium has a molecular weight of 276.38 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-[1,1-dihydroxy-2-methyl-5-oxo-5-(trimethylazaniumyl)pentan-2-yl]-dimethylazanium is sourced from PubChem (CID 21299630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).