6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide

C19H19Br2N — CID 138115565

IUPAC6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide
SMILESCC1[NH2+]CC2C1=Cc1ccc(Br)cc1C2c1ccccc1.[Br-]
InChIInChI=1S/C19H18BrN.BrH/c1-12-16-9-14-7-8-15(20)10-17(14)19(18(16)11-21-12)13-5-3-2-4-6-13;/h2-10,12,18-19,21H,11H2,1H3;1H
InChIKeyRLCDRKUEDCFXAQ-UHFFFAOYSA-N
MW421.18 g/mol
LogP0.56
Rot. Bonds1

About 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide

6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide (PubChem CID 138115565) has the molecular formula C19H19Br2N and a molecular weight of 421.18 g/mol. Its IUPAC name is 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide.

Molecular Properties

Compound Name6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide
PubChem CID138115565
Molecular FormulaC19H19Br2N
Molecular Weight421.18 g/mol
Exact Mass418.99
IUPAC Name6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide
SMILESCC1[NH2+]CC2C1=Cc1ccc(Br)cc1C2c1ccccc1.[Br-]
InChIInChI=1S/C19H18BrN.BrH/c1-12-16-9-14-7-8-15(20)10-17(14)19(18(16)11-21-12)13-5-3-2-4-6-13;/h2-10,12,18-19,21H,11H2,1H3;1H
InChIKeyRLCDRKUEDCFXAQ-UHFFFAOYSA-N
XLogP0.56
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

3-Bromo-5-methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine
CID 13194161
13-Bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 13194167
(1S,10R)-14-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene
CID 44274668
(1S,10R)-13-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene
CID 44274669
(1S,10R)-5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 44274903
(1S,10R)-6-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 44275170
(7-Bromo-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amine
CID 17932068
2-(4-Bromo-2-methylphenyl)pyrrolidine hydrochloride
CID 126796380
5-Bromo-1-methyl-2,3-dihydro-1H-isoindole
CID 18401809
(1R)-5-Bromo-1-methyl-2,3-dihydro-1H-isoindole
CID 53482081
2-(4-Bromo-2-methylphenyl)pyrrolidine
CID 43629614
1-[2-(4-bromo-2-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide?
The IUPAC name of 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide (CID 138115565) is 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide.
What is the SMILES notation for 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide?
The canonical SMILES for 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide is CC1[NH2+]CC2C1=Cc1ccc(Br)cc1C2c1ccccc1.[Br-].
What is the InChIKey of 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide?
The InChIKey is RLCDRKUEDCFXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN.BrH/c1-12-16-9-14-7-8-15(20)10-17(14)19(18(16)11-21-12)13-5-3-2-4-6-13;/h2-10,12,18-19,21H,11H2,1H3;1H.
What are the key properties of 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide?
6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide has a molecular weight of 421.18 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-4-phenyl-2,3,3a,4-tetrahydro-1H-benzo[f]isoindol-2-ium bromide is sourced from PubChem (CID 138115565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).