2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

C37H37Br2N3O3 — CID 155529767

IUPAC2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2c(C)n(CCCN3C[C@@H]4Cc5ccc(Br)cc5[C@@H]4c4cccc(OC)c43)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C37H37BrN3O3.BrH/c1-24-40(32-9-4-5-10-33(32)41(24)23-34(42)25-13-16-29(43-2)17-14-25)19-7-18-39-22-27-20-26-12-15-28(38)21-31(26)36(27)30-8-6-11-35(44-3)37(30)39;/h4-6,8-17,21,27,36H,7,18-20,22-23H2,1-3H3;1H/q+1;/p-1/t27-,36-;/m0./s1
InChIKeyWSYJWRBAKFZSSH-FBQWGDCRSA-M
MW731.53 g/mol
LogP4.12
Rot. Bonds9

About 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 155529767) has the molecular formula C37H37Br2N3O3 and a molecular weight of 731.53 g/mol. Its IUPAC name is 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
PubChem CID155529767
Molecular FormulaC37H37Br2N3O3
Molecular Weight731.53 g/mol
Exact Mass729.12
IUPAC Name2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2c(C)n(CCCN3C[C@@H]4Cc5ccc(Br)cc5[C@@H]4c4cccc(OC)c43)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C37H37BrN3O3.BrH/c1-24-40(32-9-4-5-10-33(32)41(24)23-34(42)25-13-16-29(43-2)17-14-25)19-7-18-39-22-27-20-26-12-15-28(38)21-31(26)36(27)30-8-6-11-35(44-3)37(30)39;/h4-6,8-17,21,27,36H,7,18-20,22-23H2,1-3H3;1H/q+1;/p-1/t27-,36-;/m0./s1
InChIKeyWSYJWRBAKFZSSH-FBQWGDCRSA-M
XLogP4.12
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 155529767) is 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2c(C)n(CCCN3C[C@@H]4Cc5ccc(Br)cc5[C@@H]4c4cccc(OC)c43)c3ccccc32)cc1.[Br-].
What is the InChIKey of 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is WSYJWRBAKFZSSH-FBQWGDCRSA-M. The full InChI is InChI=1S/C37H37BrN3O3.BrH/c1-24-40(32-9-4-5-10-33(32)41(24)23-34(42)25-13-16-29(43-2)17-14-25)19-7-18-39-22-27-20-26-12-15-28(38)21-31(26)36(27)30-8-6-11-35(44-3)37(30)39;/h4-6,8-17,21,27,36H,7,18-20,22-23H2,1-3H3;1H/q+1;/p-1/t27-,36-;/m0./s1.
What are the key properties of 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 731.53 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 155529767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).