12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate

C37H39Br2F3N2O10S — CID 159035448

About 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate

12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate (PubChem CID 159035448) has the molecular formula C37H39Br2F3N2O10S and a molecular weight of 920.59 g/mol. Its IUPAC name is 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate
• PubChem CID: 159035448
• Molecular Formula: C37H39Br2F3N2O10S
• Molecular Weight: 920.59 g/mol
• Exact Mass: 918.06
• IUPAC Name: 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate
• SMILES: COc1cc(Br)c(CC2C3=C(CCN2C=O)CC(=O)CC3)cc1O.COc1cc(Br)c2c(c1O)C=[N+]1CCC3=CC(=O)CCC3C1C2.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C18H20BrNO4.C18H18BrNO3.CHF3O3S/c1-24-18-9-15(19)12(8-17(18)23)7-16-14-3-2-13(22)6-11(14)4-5-20(16)10-21;1-23-17-8-15(19)13-7-16-12-3-2-11(21)6-10(12)4-5-20(16)9-14(13)18(17)22;2-1(3,4)8(5,6)7/h8-10,16,23H,2-7H2,1H3;6,8-9,12,16H,2-5,7H2,1H3;(H,5,6,7)
• InChIKey: JVKAOLIWKCDWHO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 173.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate?

The IUPAC name of 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate (CID 159035448) is 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate.

What is the SMILES notation for 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate?

The canonical SMILES for 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate is COc1cc(Br)c(CC2C3=C(CCN2C=O)CC(=O)CC3)cc1O.COc1cc(Br)c2c(c1O)C=[N+]1CCC3=CC(=O)CCC3C1C2.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate?

The InChIKey is JVKAOLIWKCDWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4.C18H18BrNO3.CHF3O3S/c1-24-18-9-15(19)12(8-17(18)23)7-16-14-3-2-13(22)6-11(14)4-5-20(16)10-21;1-23-17-8-15(19)13-7-16-12-3-2-11(21)6-10(12)4-5-20(16)9-14(13)18(17)22;2-1(3,4)8(5,6)7/h8-10,16,23H,2-7H2,1H3;6,8-9,12,16H,2-5,7H2,1H3;(H,5,6,7).

What are the key properties of 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate?

12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate has a molecular weight of 920.59 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-9-hydroxy-10-methoxy-2,5,6,13,13a,13b-hexahydro-1H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one;1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-6-oxo-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde;trifluoromethanesulfonate is sourced from PubChem (CID 159035448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).