2-[3-[3-[(6aR,11bR)-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

C37H38BrN3O3 — CID 155510690

IUPAC2-[3-[3-[(6aR,11bR)-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]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C37H38N3O3.BrH/c1-25-39(32-13-6-7-14-33(32)40(25)24-34(41)26-16-18-29(42-2)19-17-26)21-9-20-38-23-28-22-27-10-4-5-11-30(27)36(28)31-12-8-15-35(43-3)37(31)38;/h4-8,10-19,28,36H,9,20-24H2,1-3H3;1H/q+1;/p-1/t28-,36+;/m0./s1
InChIKeyDEPFPXCLZYHXRW-PPHOXROTSA-M
MW652.63 g/mol
LogP3.36
Rot. Bonds9

About 2-[3-[3-[(6aR,11bR)-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)-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 155510690) has the molecular formula C37H38BrN3O3 and a molecular weight of 652.63 g/mol. Its IUPAC name is 2-[3-[3-[(6aR,11bR)-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)-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 CID155510690
Molecular FormulaC37H38BrN3O3
Molecular Weight652.63 g/mol
Exact Mass651.21
IUPAC Name2-[3-[3-[(6aR,11bR)-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]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C37H38N3O3.BrH/c1-25-39(32-13-6-7-14-33(32)40(25)24-34(41)26-16-18-29(42-2)19-17-26)21-9-20-38-23-28-22-27-10-4-5-11-30(27)36(28)31-12-8-15-35(43-3)37(31)38;/h4-8,10-19,28,36H,9,20-24H2,1-3H3;1H/q+1;/p-1/t28-,36+;/m0./s1
InChIKeyDEPFPXCLZYHXRW-PPHOXROTSA-M
XLogP3.36
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.63
LogP ≤ 53.36
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)-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)-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)-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 155510690) is 2-[3-[3-[(6aR,11bR)-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)-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)-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]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3ccccc32)cc1.[Br-].
What is the InChIKey of 2-[3-[3-[(6aR,11bR)-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 DEPFPXCLZYHXRW-PPHOXROTSA-M. The full InChI is InChI=1S/C37H38N3O3.BrH/c1-25-39(32-13-6-7-14-33(32)40(25)24-34(41)26-16-18-29(42-2)19-17-26)21-9-20-38-23-28-22-27-10-4-5-11-30(27)36(28)31-12-8-15-35(43-3)37(31)38;/h4-8,10-19,28,36H,9,20-24H2,1-3H3;1H/q+1;/p-1/t28-,36+;/m0./s1.
What are the key properties of 2-[3-[3-[(6aR,11bR)-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)-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 652.63 g/mol, XLogP of 3.36, 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)-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 155510690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).