2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

C43H44BrN3O4 — CID 155522591

IUPAC2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCOc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c[n+](CC(=O)c4ccc5ccccc5c4)c4cc(C)c(C)cc43)C[C@@H]1C2.[Br-]
InChIInChI=1S/C43H44N3O4.BrH/c1-27-18-36-37(19-28(27)2)46(25-38(47)31-15-14-29-10-6-7-11-30(29)20-31)26-45(36)17-9-16-44-24-33-21-32-22-40(49-4)41(50-5)23-35(32)42(33)34-12-8-13-39(48-3)43(34)44;/h6-8,10-15,18-20,22-23,26,33,42H,9,16-17,21,24-25H2,1-5H3;1H/q+1;/p-1/t33-,42-;/m0./s1
InChIKeyXHHQISBOJFLLLS-WSNNVNSESA-M
MW746.75 g/mol
LogP4.83
Rot. Bonds10

About 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 155522591) has the molecular formula C43H44BrN3O4 and a molecular weight of 746.75 g/mol. Its IUPAC name is 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID155522591
Molecular FormulaC43H44BrN3O4
Molecular Weight746.75 g/mol
Exact Mass745.25
IUPAC Name2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCOc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c[n+](CC(=O)c4ccc5ccccc5c4)c4cc(C)c(C)cc43)C[C@@H]1C2.[Br-]
InChIInChI=1S/C43H44N3O4.BrH/c1-27-18-36-37(19-28(27)2)46(25-38(47)31-15-14-29-10-6-7-11-30(29)20-31)26-45(36)17-9-16-44-24-33-21-32-22-40(49-4)41(50-5)23-35(32)42(33)34-12-8-13-39(48-3)43(34)44;/h6-8,10-15,18-20,22-23,26,33,42H,9,16-17,21,24-25H2,1-5H3;1H/q+1;/p-1/t33-,42-;/m0./s1
InChIKeyXHHQISBOJFLLLS-WSNNVNSESA-M
XLogP4.83
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.75
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 155522591) is 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is COc1cc2c(cc1OC)[C@@H]1c3cccc(OC)c3N(CCCn3c[n+](CC(=O)c4ccc5ccccc5c4)c4cc(C)c(C)cc43)C[C@@H]1C2.[Br-].
What is the InChIKey of 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The InChIKey is XHHQISBOJFLLLS-WSNNVNSESA-M. The full InChI is InChI=1S/C43H44N3O4.BrH/c1-27-18-36-37(19-28(27)2)46(25-38(47)31-15-14-29-10-6-7-11-30(29)20-31)26-45(36)17-9-16-44-24-33-21-32-22-40(49-4)41(50-5)23-35(32)42(33)34-12-8-13-39(48-3)43(34)44;/h6-8,10-15,18-20,22-23,26,33,42H,9,16-17,21,24-25H2,1-5H3;1H/q+1;/p-1/t33-,42-;/m0./s1.
What are the key properties of 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 746.75 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinolin-5-yl]propyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 155522591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).