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

C38H39Br2N3O3 — CID 155514657

IUPAC2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(CCCN3C[C@@H]4Cc5ccc(Br)cc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1.[Br-]
InChIInChI=1S/C38H39BrN3O3.BrH/c1-24-17-33-34(18-25(24)2)42(22-35(43)26-10-13-30(44-3)14-11-26)23-41(33)16-6-15-40-21-28-19-27-9-12-29(39)20-32(27)37(28)31-7-5-8-36(45-4)38(31)40;/h5,7-14,17-18,20,23,28,37H,6,15-16,19,21-22H2,1-4H3;1H/q+1;/p-1/t28-,37-;/m0./s1
InChIKeyDQSWNEVAYMFXNH-PLFWMTOJSA-M
MW745.56 g/mol
LogP4.43
Rot. Bonds9

About 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-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]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 155514657) has the molecular formula C38H39Br2N3O3 and a molecular weight of 745.56 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]-5,6-dimethylbenzimidazol-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]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
PubChem CID155514657
Molecular FormulaC38H39Br2N3O3
Molecular Weight745.56 g/mol
Exact Mass743.14
IUPAC Name2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(CCCN3C[C@@H]4Cc5ccc(Br)cc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1.[Br-]
InChIInChI=1S/C38H39BrN3O3.BrH/c1-24-17-33-34(18-25(24)2)42(22-35(43)26-10-13-30(44-3)14-11-26)23-41(33)16-6-15-40-21-28-19-27-9-12-29(39)20-32(27)37(28)31-7-5-8-36(45-4)38(31)40;/h5,7-14,17-18,20,23,28,37H,6,15-16,19,21-22H2,1-4H3;1H/q+1;/p-1/t28-,37-;/m0./s1
InChIKeyDQSWNEVAYMFXNH-PLFWMTOJSA-M
XLogP4.43
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.56
LogP ≤ 54.43
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]-5,6-dimethylbenzimidazol-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]-5,6-dimethylbenzimidazol-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]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 155514657) is 2-[3-[3-[(6aR,11bR)-10-bromo-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-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]-5,6-dimethylbenzimidazol-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]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2cn(CCCN3C[C@@H]4Cc5ccc(Br)cc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)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]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is DQSWNEVAYMFXNH-PLFWMTOJSA-M. The full InChI is InChI=1S/C38H39BrN3O3.BrH/c1-24-17-33-34(18-25(24)2)42(22-35(43)26-10-13-30(44-3)14-11-26)23-41(33)16-6-15-40-21-28-19-27-9-12-29(39)20-32(27)37(28)31-7-5-8-36(45-4)38(31)40;/h5,7-14,17-18,20,23,28,37H,6,15-16,19,21-22H2,1-4H3;1H/q+1;/p-1/t28-,37-;/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]-5,6-dimethylbenzimidazol-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]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 745.56 g/mol, XLogP of 4.43, 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]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 155514657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).