1-butyl-2,3,3-trimethylindol-1-ium bromide

C15H22BrN — CID 71698932

IUPAC1-butyl-2,3,3-trimethylindol-1-ium bromide
SMILESCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C15H22N.BrH/c1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;/h7-10H,5-6,11H2,1-4H3;1H/q+1;/p-1
InChIKeyHAOZJFDIXWUNMM-UHFFFAOYSA-M
MW296.25 g/mol
LogP0.89
Rot. Bonds3

About 1-butyl-2,3,3-trimethylindol-1-ium bromide

1-butyl-2,3,3-trimethylindol-1-ium bromide (PubChem CID 71698932) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-butyl-2,3,3-trimethylindol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-2,3,3-trimethylindol-1-ium bromide
PubChem CID71698932
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name1-butyl-2,3,3-trimethylindol-1-ium bromide
SMILESCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C15H22N.BrH/c1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;/h7-10H,5-6,11H2,1-4H3;1H/q+1;/p-1
InChIKeyHAOZJFDIXWUNMM-UHFFFAOYSA-M
XLogP0.89
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
CID 10424688
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
CID 71344270
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
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
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
CID 126720628
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,3-trimethylindol-1-ium bromide?
The IUPAC name of 1-butyl-2,3,3-trimethylindol-1-ium bromide (CID 71698932) is 1-butyl-2,3,3-trimethylindol-1-ium bromide.
What is the SMILES notation for 1-butyl-2,3,3-trimethylindol-1-ium bromide?
The canonical SMILES for 1-butyl-2,3,3-trimethylindol-1-ium bromide is CCCC[N+]1=C(C)C(C)(C)c2ccccc21.[Br-].
What is the InChIKey of 1-butyl-2,3,3-trimethylindol-1-ium bromide?
The InChIKey is HAOZJFDIXWUNMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N.BrH/c1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;/h7-10H,5-6,11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2,3,3-trimethylindol-1-ium bromide?
1-butyl-2,3,3-trimethylindol-1-ium bromide has a molecular weight of 296.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,3-trimethylindol-1-ium bromide is sourced from PubChem (CID 71698932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).