6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide

C20H21Br2N — CID 138373910

IUPAC6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide
SMILESC[N+]1(C)CC2=Cc3ccc(Br)cc3C(c3ccccc3)C2C1.[Br-]
InChIInChI=1S/C20H21BrN.BrH/c1-22(2)12-16-10-15-8-9-17(21)11-18(15)20(19(16)13-22)14-6-4-3-5-7-14;/h3-11,19-20H,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyBWRRIHSZYPAADG-UHFFFAOYSA-M
MW435.20 g/mol
LogP1.69
Rot. Bonds1

About 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide

6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide (PubChem CID 138373910) has the molecular formula C20H21Br2N and a molecular weight of 435.20 g/mol. Its IUPAC name is 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide.

Molecular Properties

Compound Name6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide
PubChem CID138373910
Molecular FormulaC20H21Br2N
Molecular Weight435.20 g/mol
Exact Mass433.00
IUPAC Name6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide
SMILESC[N+]1(C)CC2=Cc3ccc(Br)cc3C(c3ccccc3)C2C1.[Br-]
InChIInChI=1S/C20H21BrN.BrH/c1-22(2)12-16-10-15-8-9-17(21)11-18(15)20(19(16)13-22)14-6-4-3-5-7-14;/h3-11,19-20H,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyBWRRIHSZYPAADG-UHFFFAOYSA-M
XLogP1.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.20
LogP ≤ 51.69
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

4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
3,3'-(2,7-Dibromo-9H-fluorene-9,9-diyl)bis(N,N-dimethylpropan-1-amine)
CID 71721491
rac-(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine
CID 134499174
3-(5,14-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 90801261
3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 91434989
8-bromo-5-(difluoromethyl)-3-methyl-2,4,5,6-tetrahydro-1H-benzo[f]isoquinoline
CID 155583889
3-[5-bromo-2-(2-fluorophenyl)phenyl]-N,N-dimethylpropan-1-amine
CID 174497020
(3R)-1-[4-(4-bromo-2,6-dimethylphenyl)butyl]-3-fluoropyrrolidine
CID 176263187
5-[2-(4-bromophenyl)ethyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
CID 466116
5,5-Bis[2-(4-bromophenyl)ethyl]-2-methyl-1,3,4,6,7,8-hexahydroisoquinoline
CID 466129
2,2-Dimethyl-4-phenyl-3a,4-dihydrobenzo[f]isoindolinium bromide
CID 129875932
1-Benzyl-3-[(4-bromophenyl)methyl]pyrrolidine
CID 135008853

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide?
The IUPAC name of 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide (CID 138373910) is 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide.
What is the SMILES notation for 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide?
The canonical SMILES for 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide is C[N+]1(C)CC2=Cc3ccc(Br)cc3C(c3ccccc3)C2C1.[Br-].
What is the InChIKey of 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide?
The InChIKey is BWRRIHSZYPAADG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21BrN.BrH/c1-22(2)12-16-10-15-8-9-17(21)11-18(15)20(19(16)13-22)14-6-4-3-5-7-14;/h3-11,19-20H,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide?
6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide has a molecular weight of 435.20 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-dimethyl-4-phenyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide is sourced from PubChem (CID 138373910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).