1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide

C16H18BrN — CID 163299654

IUPAC1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide
SMILESC[N+]1(Cc2ccccc2)CCc2ccccc21.[Br-]
InChIInChI=1S/C16H18N.BrH/c1-17(13-14-7-3-2-4-8-14)12-11-15-9-5-6-10-16(15)17;/h2-10H,11-13H2,1H3;1H/q+1;/p-1
InChIKeyFDIWQRULXKKVCM-UHFFFAOYSA-M
MW304.23 g/mol
LogP0.38
Rot. Bonds2

About 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide

1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide (PubChem CID 163299654) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide
PubChem CID163299654
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC Name1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide
SMILESC[N+]1(Cc2ccccc2)CCc2ccccc21.[Br-]
InChIInChI=1S/C16H18N.BrH/c1-17(13-14-7-3-2-4-8-14)12-11-15-9-5-6-10-16(15)17;/h2-10H,11-13H2,1H3;1H/q+1;/p-1
InChIKeyFDIWQRULXKKVCM-UHFFFAOYSA-M
XLogP0.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 13211620
1-methyl-1-oxido-2,3-dihydroindol-1-ium
CID 71421772
1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium
CID 59643964
1-ethyl-1-oxido-2,3-dihydroindol-1-ium
CID 174901111
1-methyl-1-tetradecyl-3,4-dihydro-2H-quinolin-1-ium iodide
CID 162129654
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
CID 22476650
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
1,1-dibenzylazepan-1-ium
CID 21458884
2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol
CID 22166041

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide?
The IUPAC name of 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide (CID 163299654) is 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide.
What is the SMILES notation for 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide?
The canonical SMILES for 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide is C[N+]1(Cc2ccccc2)CCc2ccccc21.[Br-].
What is the InChIKey of 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide?
The InChIKey is FDIWQRULXKKVCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N.BrH/c1-17(13-14-7-3-2-4-8-14)12-11-15-9-5-6-10-16(15)17;/h2-10H,11-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide?
1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide has a molecular weight of 304.23 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-2,3-dihydroindol-1-ium bromide is sourced from PubChem (CID 163299654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).