6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide

C17H24INO2 — CID 68533817

IUPAC6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
SMILESCC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C.[I-]
InChIInChI=1S/C17H23NO2.HI/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10H,4-5,8,11-12H2,1-3H3;1H
InChIKeyDCUHPQGXEYMLAA-UHFFFAOYSA-N
MW401.29 g/mol
LogP0.73
Rot. Bonds6

About 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide

6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide (PubChem CID 68533817) has the molecular formula C17H24INO2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide.

Molecular Properties

Compound Name6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
PubChem CID68533817
Molecular FormulaC17H24INO2
Molecular Weight401.29 g/mol
Exact Mass401.09
IUPAC Name6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
SMILESCC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C.[I-]
InChIInChI=1S/C17H23NO2.HI/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10H,4-5,8,11-12H2,1-3H3;1H
InChIKeyDCUHPQGXEYMLAA-UHFFFAOYSA-N
XLogP0.73
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
CID 58152995
1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
CID 71344270
N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
CID 11188805
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide?
The IUPAC name of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide (CID 68533817) is 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide.
What is the SMILES notation for 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide?
The canonical SMILES for 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide is CC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C.[I-].
What is the InChIKey of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide?
The InChIKey is DCUHPQGXEYMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.HI/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10H,4-5,8,11-12H2,1-3H3;1H.
What are the key properties of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide?
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide has a molecular weight of 401.29 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide is sourced from PubChem (CID 68533817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).