[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'}

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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).