3,3-dibenzyl-1,2-dimethylindol-1-ium bromide

C24H24BrN — CID 67387208

IUPAC3,3-dibenzyl-1,2-dimethylindol-1-ium bromide
SMILESCC1=[N+](C)c2ccccc2C1(Cc1ccccc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C24H24N.BrH/c1-19-24(17-20-11-5-3-6-12-20,18-21-13-7-4-8-14-21)22-15-9-10-16-23(22)25(19)2;/h3-16H,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyQUDDMAUCZSOSIU-UHFFFAOYSA-M
MW406.37 g/mol
LogP2.16
Rot. Bonds4

About 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide

3,3-dibenzyl-1,2-dimethylindol-1-ium bromide (PubChem CID 67387208) has the molecular formula C24H24BrN and a molecular weight of 406.37 g/mol. Its IUPAC name is 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide.

Molecular Properties

Compound Name3,3-dibenzyl-1,2-dimethylindol-1-ium bromide
PubChem CID67387208
Molecular FormulaC24H24BrN
Molecular Weight406.37 g/mol
Exact Mass405.11
IUPAC Name3,3-dibenzyl-1,2-dimethylindol-1-ium bromide
SMILESCC1=[N+](C)c2ccccc2C1(Cc1ccccc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C24H24N.BrH/c1-19-24(17-20-11-5-3-6-12-20,18-21-13-7-4-8-14-21)22-15-9-10-16-23(22)25(19)2;/h3-16H,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyQUDDMAUCZSOSIU-UHFFFAOYSA-M
XLogP2.16
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.16
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

Crystal Violet
CID 11057
Malachite Green
CID 11294
Gentian violet cation
CID 3468
Malachite green cation
CID 11295
Basic Red 13
CID 6433371
C.I. Solvent Violet 8
CID 164877
3H-Indolium, 1,2,3,3-tetramethyl-, iodide (1:1)
CID 79454
3H-Indolium, 2-(7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-, perchlorate (1:1)
CID 5702731
1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
Benzenamine, 4,4'-((4-(methylimino)-2,5-cyclohexadien-1-ylidene)methylene)bis(N,N-dimethyl-, hydrochloride (1:1)
CID 196986
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
Basic Violet 16
CID 6433480

Frequently Asked Questions

What is the IUPAC name of 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide?
The IUPAC name of 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide (CID 67387208) is 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide.
What is the SMILES notation for 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide?
The canonical SMILES for 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide is CC1=[N+](C)c2ccccc2C1(Cc1ccccc1)Cc1ccccc1.[Br-].
What is the InChIKey of 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide?
The InChIKey is QUDDMAUCZSOSIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N.BrH/c1-19-24(17-20-11-5-3-6-12-20,18-21-13-7-4-8-14-21)22-15-9-10-16-23(22)25(19)2;/h3-16H,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide?
3,3-dibenzyl-1,2-dimethylindol-1-ium bromide has a molecular weight of 406.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibenzyl-1,2-dimethylindol-1-ium bromide is sourced from PubChem (CID 67387208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).