ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate

C19H28NO2+ — CID 59310591

IUPACethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
SMILESCCOC(=O)CCCCC[N+]1=C(C)C(C)(C)c2ccccc21
InChIInChI=1S/C19H28NO2/c1-5-22-18(21)13-7-6-10-14-20-15(2)19(3,4)16-11-8-9-12-17(16)20/h8-9,11-12H,5-7,10,13-14H2,1-4H3/q+1
InChIKeyOAROIJHJCIDPRC-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.21
Rot. Bonds7

About ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate

ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate (PubChem CID 59310591) has the molecular formula C19H28NO2+ and a molecular weight of 302.44 g/mol. Its IUPAC name is ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
PubChem CID59310591
Molecular FormulaC19H28NO2+
Molecular Weight302.44 g/mol
Exact Mass302.21
IUPAC Nameethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
SMILESCCOC(=O)CCCCC[N+]1=C(C)C(C)(C)c2ccccc21
InChIInChI=1S/C19H28NO2/c1-5-22-18(21)13-7-6-10-14-20-15(2)19(3,4)16-11-8-9-12-17(16)20/h8-9,11-12H,5-7,10,13-14H2,1-4H3/q+1
InChIKeyOAROIJHJCIDPRC-UHFFFAOYSA-N
XLogP4.21
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate?
The IUPAC name of ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate (CID 59310591) is ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate?
The canonical SMILES for ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate is CCOC(=O)CCCCC[N+]1=C(C)C(C)(C)c2ccccc21.
What is the InChIKey of ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate?
The InChIKey is OAROIJHJCIDPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO2/c1-5-22-18(21)13-7-6-10-14-20-15(2)19(3,4)16-11-8-9-12-17(16)20/h8-9,11-12H,5-7,10,13-14H2,1-4H3/q+1.
What are the key properties of ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate?
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate has a molecular weight of 302.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate is sourced from PubChem (CID 59310591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).