3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid

C21H26BrNO3S — CID 19793197

IUPAC3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid
SMILESCN1CC2c3ccc(Br)cc3CCC2C1Cc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C20H22BrN.CH4O3S/c1-22-13-19-17-10-8-16(21)12-15(17)7-9-18(19)20(22)11-14-5-3-2-4-6-14;1-5(2,3)4/h2-6,8,10,12,18-20H,7,9,11,13H2,1H3;1H3,(H,2,3,4)
InChIKeyYPHRSLDCVFWCGG-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.16
Rot. Bonds2

About 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid

3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid (PubChem CID 19793197) has the molecular formula C21H26BrNO3S and a molecular weight of 452.41 g/mol. Its IUPAC name is 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid.

Molecular Properties

Compound Name3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid
PubChem CID19793197
Molecular FormulaC21H26BrNO3S
Molecular Weight452.41 g/mol
Exact Mass451.08
IUPAC Name3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid
SMILESCN1CC2c3ccc(Br)cc3CCC2C1Cc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C20H22BrN.CH4O3S/c1-22-13-19-17-10-8-16(21)12-15(17)7-9-18(19)20(22)11-14-5-3-2-4-6-14;1-5(2,3)4/h2-6,8,10,12,18-20H,7,9,11,13H2,1H3;1H3,(H,2,3,4)
InChIKeyYPHRSLDCVFWCGG-UHFFFAOYSA-N
XLogP4.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid?
The IUPAC name of 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid (CID 19793197) is 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid.
What is the SMILES notation for 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid?
The canonical SMILES for 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid is CN1CC2c3ccc(Br)cc3CCC2C1Cc1ccccc1.CS(=O)(=O)O.
What is the InChIKey of 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid?
The InChIKey is YPHRSLDCVFWCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN.CH4O3S/c1-22-13-19-17-10-8-16(21)12-15(17)7-9-18(19)20(22)11-14-5-3-2-4-6-14;1-5(2,3)4/h2-6,8,10,12,18-20H,7,9,11,13H2,1H3;1H3,(H,2,3,4).
What are the key properties of 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid?
3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid has a molecular weight of 452.41 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid is sourced from PubChem (CID 19793197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).