(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide

C36H37Br2N3O — CID 155555157

About (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide

(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (PubChem CID 155555157) has the molecular formula C36H37Br2N3O and a molecular weight of 687.52 g/mol. Its IUPAC name is (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.

Molecular Properties

• Compound Name: (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
• PubChem CID: 155555157
• Molecular Formula: C36H37Br2N3O
• Molecular Weight: 687.52 g/mol
• Exact Mass: 685.13
• IUPAC Name: (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
• SMILES: COc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-]
• InChI: InChI=1S/C36H37BrN3O.BrH/c1-24-12-14-26(15-13-24)22-40-25(2)39(32-9-4-5-10-33(32)40)19-7-18-38-23-28-20-27-16-17-29(37)21-31(27)35(28)30-8-6-11-34(41-3)36(30)38;/h4-6,8-17,21,28,35H,7,18-20,22-23H2,1-3H3;1H/q+1;/p-1/t28-,35-;/m0./s1
• InChIKey: RNIXTMYLQRDOQG-YEEMJREWSA-M
• XLogP: 4.58
• TPSA: 21.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.52
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?

The IUPAC name of (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide (CID 155555157) is (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide.

What is the SMILES notation for (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?

The canonical SMILES for (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is COc1cccc2c1N(CCCn1c(C)[n+](Cc3ccc(C)cc3)c3ccccc31)C[C@@H]1Cc3ccc(Br)cc3[C@H]21.[Br-].

What is the InChIKey of (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?

The InChIKey is RNIXTMYLQRDOQG-YEEMJREWSA-M. The full InChI is InChI=1S/C36H37BrN3O.BrH/c1-24-12-14-26(15-13-24)22-40-25(2)39(32-9-4-5-10-33(32)40)19-7-18-38-23-28-20-27-16-17-29(37)21-31(27)35(28)30-8-6-11-34(41-3)36(30)38;/h4-6,8-17,21,28,35H,7,18-20,22-23H2,1-3H3;1H/q+1;/p-1/t28-,35-;/m0./s1.

What are the key properties of (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide?

(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide has a molecular weight of 687.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide is sourced from PubChem (CID 155555157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).