[3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium

C25H48NO7+ — CID 24962981

IUPAC[3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium
SMILESCCOC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C25H47NO7/c1-9-32-22(29)24(2,3)14-10-12-16-31-17-13-11-15-25(4,5)23(30)33-20(18-21(27)28)19-26(6,7)8/h20H,9-19H2,1-8H3/p+1
InChIKeyHJVJGVOGFCLIHC-UHFFFAOYSA-O
MW474.66 g/mol
LogP4.05
Rot. Bonds18

About [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium (PubChem CID 24962981) has the molecular formula C25H48NO7+ and a molecular weight of 474.66 g/mol. Its IUPAC name is [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium
PubChem CID24962981
Molecular FormulaC25H48NO7+
Molecular Weight474.66 g/mol
Exact Mass474.34
IUPAC Name[3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium
SMILESCCOC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C25H47NO7/c1-9-32-22(29)24(2,3)14-10-12-16-31-17-13-11-15-25(4,5)23(30)33-20(18-21(27)28)19-26(6,7)8/h20H,9-19H2,1-8H3/p+1
InChIKeyHJVJGVOGFCLIHC-UHFFFAOYSA-O
XLogP4.05
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium with MolForge

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Related Compounds

ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
CID 145082384
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
[3-carboxy-2-[hydroxy(8-pentoxyoctoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 173331974
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
[(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium
CID 167380961
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate
CID 158891843
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium (CID 24962981) is [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium is CCOC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium?
The InChIKey is HJVJGVOGFCLIHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H47NO7/c1-9-32-22(29)24(2,3)14-10-12-16-31-17-13-11-15-25(4,5)23(30)33-20(18-21(27)28)19-26(6,7)8/h20H,9-19H2,1-8H3/p+1.
What are the key properties of [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium has a molecular weight of 474.66 g/mol, XLogP of 4.05, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 24962981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).