6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid

C23H31NO5S — CID 19793187

IUPAC6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid
SMILESCOc1ccc2c(c1OC)CCC1C(Cc3cccc(C)c3)NCC21.CS(=O)(=O)O
InChIInChI=1S/C22H27NO2.CH4O3S/c1-14-5-4-6-15(11-14)12-20-17-7-8-18-16(19(17)13-23-20)9-10-21(24-2)22(18)25-3;1-5(2,3)4/h4-6,9-11,17,19-20,23H,7-8,12-13H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDWNTUMDMCKJVBR-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.38
Rot. Bonds4

About 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid

6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid (PubChem CID 19793187) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid.

Molecular Properties

Compound Name6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid
PubChem CID19793187
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Name6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid
SMILESCOc1ccc2c(c1OC)CCC1C(Cc3cccc(C)c3)NCC21.CS(=O)(=O)O
InChIInChI=1S/C22H27NO2.CH4O3S/c1-14-5-4-6-15(11-14)12-20-17-7-8-18-16(19(17)13-23-20)9-10-21(24-2)22(18)25-3;1-5(2,3)4/h4-6,9-11,17,19-20,23H,7-8,12-13H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDWNTUMDMCKJVBR-UHFFFAOYSA-N
XLogP3.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid?
The IUPAC name of 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid (CID 19793187) is 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid.
What is the SMILES notation for 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid?
The canonical SMILES for 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid is COc1ccc2c(c1OC)CCC1C(Cc3cccc(C)c3)NCC21.CS(=O)(=O)O.
What is the InChIKey of 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid?
The InChIKey is DWNTUMDMCKJVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.CH4O3S/c1-14-5-4-6-15(11-14)12-20-17-7-8-18-16(19(17)13-23-20)9-10-21(24-2)22(18)25-3;1-5(2,3)4/h4-6,9-11,17,19-20,23H,7-8,12-13H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid?
6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid has a molecular weight of 433.57 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid is sourced from PubChem (CID 19793187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).