methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide

C18H29BrNO+ — CID 159882637

IUPACmethane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
SMILESBr.C.CC(=O)CCCC[N+]1=C(C)C(C)(C)c2ccccc21
InChIInChI=1S/C17H24NO.CH4.BrH/c1-13(19)9-7-8-12-18-14(2)17(3,4)15-10-5-6-11-16(15)18;;/h5-6,10-11H,7-9,12H2,1-4H3;1H4;1H/q+1;;
InChIKeyLSXLNEUPTGGKLS-UHFFFAOYSA-N
MW355.34 g/mol
LogP5.06
Rot. Bonds5

About methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide

methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide (PubChem CID 159882637) has the molecular formula C18H29BrNO+ and a molecular weight of 355.34 g/mol. Its IUPAC name is methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide.

Molecular Properties

Compound Namemethane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
PubChem CID159882637
Molecular FormulaC18H29BrNO+
Molecular Weight355.34 g/mol
Exact Mass354.14
IUPAC Namemethane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
SMILESBr.C.CC(=O)CCCC[N+]1=C(C)C(C)(C)c2ccccc21
InChIInChI=1S/C17H24NO.CH4.BrH/c1-13(19)9-7-8-12-18-14(2)17(3,4)15-10-5-6-11-16(15)18;;/h5-6,10-11H,7-9,12H2,1-4H3;1H4;1H/q+1;;
InChIKeyLSXLNEUPTGGKLS-UHFFFAOYSA-N
XLogP5.06
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
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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Related Compounds

6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
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
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
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
CID 10424688
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
CID 126720628
sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
CID 158692995

Frequently Asked Questions

What is the IUPAC name of methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide?
The IUPAC name of methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide (CID 159882637) is methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide.
What is the SMILES notation for methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide?
The canonical SMILES for methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide is Br.C.CC(=O)CCCC[N+]1=C(C)C(C)(C)c2ccccc21.
What is the InChIKey of methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide?
The InChIKey is LSXLNEUPTGGKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO.CH4.BrH/c1-13(19)9-7-8-12-18-14(2)17(3,4)15-10-5-6-11-16(15)18;;/h5-6,10-11H,7-9,12H2,1-4H3;1H4;1H/q+1;;.
What are the key properties of methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide?
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide has a molecular weight of 355.34 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide is sourced from PubChem (CID 159882637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).