7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide

C36H36Br2N4O2 — CID 127045955

About 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide

7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide (PubChem CID 127045955) has the molecular formula C36H36Br2N4O2 and a molecular weight of 716.52 g/mol. Its IUPAC name is 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide.

Molecular Properties

• Compound Name: 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
• PubChem CID: 127045955
• Molecular Formula: C36H36Br2N4O2
• Molecular Weight: 716.52 g/mol
• Exact Mass: 714.12
• IUPAC Name: 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
• SMILES: COc1ccc2c3cc[n+](Cc4ccc(C[n+]5ccc6c7ccc(OC)cc7n(C)c6c5C)cc4)c(C)c3n(C)c2c1.[Br-].[Br-]
• InChI: InChI=1S/C36H36N4O2.2BrH/c1-23-35-31(29-13-11-27(41-5)19-33(29)37(35)3)15-17-39(23)21-25-7-9-26(10-8-25)22-40-18-16-32-30-14-12-28(42-6)20-34(30)38(4)36(32)24(40)2;;/h7-20H,21-22H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: HTUXOFIZXLVLGR-UHFFFAOYSA-L
• XLogP: 0.29
• TPSA: 36.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.52
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?

The IUPAC name of 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide (CID 127045955) is 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide.

What is the SMILES notation for 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?

The canonical SMILES for 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide is COc1ccc2c3cc[n+](Cc4ccc(C[n+]5ccc6c7ccc(OC)cc7n(C)c6c5C)cc4)c(C)c3n(C)c2c1.[Br-].[Br-].

What is the InChIKey of 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?

The InChIKey is HTUXOFIZXLVLGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H36N4O2.2BrH/c1-23-35-31(29-13-11-27(41-5)19-33(29)37(35)3)15-17-39(23)21-25-7-9-26(10-8-25)22-40-18-16-32-30-14-12-28(42-6)20-34(30)38(4)36(32)24(40)2;;/h7-20H,21-22H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide?

7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide has a molecular weight of 716.52 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-[[4-[(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide is sourced from PubChem (CID 127045955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).