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

C17H24BrNO2 — CID 15508742

IUPAC6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide
SMILESCC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C.[Br-]
InChIInChI=1S/C17H23NO2.BrH/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
InChIKeyYUUDHAOMIPLRQU-UHFFFAOYSA-N
MW354.29 g/mol
LogP0.73
Rot. Bonds6

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

6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide (PubChem CID 15508742) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide.

Molecular Properties

Compound Name6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide
PubChem CID15508742
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide
SMILESCC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C.[Br-]
InChIInChI=1S/C17H23NO2.BrH/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
InChIKeyYUUDHAOMIPLRQU-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 ≤ 500354.29
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide?
The IUPAC name of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide (CID 15508742) is 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide.
What is the SMILES notation for 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide?
The canonical SMILES for 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide is CC1=[N+](CCCCCC(=O)O)c2ccccc2C1(C)C.[Br-].
What is the InChIKey of 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide?
The InChIKey is YUUDHAOMIPLRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.BrH/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 bromide?
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid bromide has a molecular weight of 354.29 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 bromide is sourced from PubChem (CID 15508742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).