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-(4-methoxyphenyl)ethanone bromide

C40H44BrN3O5 — CID 155519365

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-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(CCCN3C[C@@H]4Cc5cc(OC)c(OC)cc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1.[Br-]
InChIInChI=1S/C40H44N3O5.BrH/c1-25-17-33-34(18-26(25)2)43(23-35(44)27-11-13-30(45-3)14-12-27)24-42(33)16-8-15-41-22-29-19-28-20-37(47-5)38(48-6)21-32(28)39(29)31-9-7-10-36(46-4)40(31)41;/h7,9-14,17-18,20-21,24,29,39H,8,15-16,19,22-23H2,1-6H3;1H/q+1;/p-1/t29-,39-;/m0./s1
InChIKeyIIGQDDBKPKPKMW-PKBKPDSVSA-M
MW726.71 g/mol
LogP3.68
Rot. Bonds11

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-(4-methoxyphenyl)ethanone 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-(4-methoxyphenyl)ethanone bromide (PubChem CID 155519365) has the molecular formula C40H44BrN3O5 and a molecular weight of 726.71 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-(4-methoxyphenyl)ethanone 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-(4-methoxyphenyl)ethanone bromide
PubChem CID155519365
Molecular FormulaC40H44BrN3O5
Molecular Weight726.71 g/mol
Exact Mass725.25
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-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cn(CCCN3C[C@@H]4Cc5cc(OC)c(OC)cc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1.[Br-]
InChIInChI=1S/C40H44N3O5.BrH/c1-25-17-33-34(18-26(25)2)43(23-35(44)27-11-13-30(45-3)14-12-27)24-42(33)16-8-15-41-22-29-19-28-20-37(47-5)38(48-6)21-32(28)39(29)31-9-7-10-36(46-4)40(31)41;/h7,9-14,17-18,20-21,24,29,39H,8,15-16,19,22-23H2,1-6H3;1H/q+1;/p-1/t29-,39-;/m0./s1
InChIKeyIIGQDDBKPKPKMW-PKBKPDSVSA-M
XLogP3.68
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.71
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)ethanone bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(6aR,11bR)-4,9,10-trimethoxy-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)-4,9,10-trimethoxy-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 155519365) 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-(4-methoxyphenyl)ethanone 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-(4-methoxyphenyl)ethanone 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-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2cn(CCCN3C[C@@H]4Cc5cc(OC)c(OC)cc5[C@@H]4c4cccc(OC)c43)c3cc(C)c(C)cc32)cc1.[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-(4-methoxyphenyl)ethanone bromide?
The InChIKey is IIGQDDBKPKPKMW-PKBKPDSVSA-M. The full InChI is InChI=1S/C40H44N3O5.BrH/c1-25-17-33-34(18-26(25)2)43(23-35(44)27-11-13-30(45-3)14-12-27)24-42(33)16-8-15-41-22-29-19-28-20-37(47-5)38(48-6)21-32(28)39(29)31-9-7-10-36(46-4)40(31)41;/h7,9-14,17-18,20-21,24,29,39H,8,15-16,19,22-23H2,1-6H3;1H/q+1;/p-1/t29-,39-;/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-(4-methoxyphenyl)ethanone 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-(4-methoxyphenyl)ethanone bromide has a molecular weight of 726.71 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 155519365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).