2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

C45H59BrN2O4 — CID 155567652

About 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 155567652) has the molecular formula C45H59BrN2O4 and a molecular weight of 771.88 g/mol. Its IUPAC name is 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

• Compound Name: 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
• PubChem CID: 155567652
• Molecular Formula: C45H59BrN2O4
• Molecular Weight: 771.88 g/mol
• Exact Mass: 770.37
• IUPAC Name: 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
• SMILES: COc1ccc(C(=O)C[n+]2cn([C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)c3cc(C)c(C)cc32)cc1.[Br-]
• InChI: InChI=1S/C45H59N2O4.BrH/c1-27-14-19-45(50-25-27)30(4)42-41(51-45)23-37-35-13-10-32-22-33(15-17-43(32,5)36(35)16-18-44(37,42)6)47-26-46(38-20-28(2)29(3)21-39(38)47)24-40(48)31-8-11-34(49-7)12-9-31;/h8-12,20-21,26-27,30,33,35-37,41-42H,13-19,22-25H2,1-7H3;1H/q+1;/p-1/t27-,30+,33-,35-,36+,37+,41+,42+,43+,44+,45-;/m1./s1
• InChIKey: NMXIPEGHSXCGHS-SNFHQVIKSA-M
• XLogP: 6.35
• TPSA: 53.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The IUPAC name of 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 155567652) is 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

What is the SMILES notation for 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The canonical SMILES for 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2cn([C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)c3cc(C)c(C)cc32)cc1.[Br-].

What is the InChIKey of 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The InChIKey is NMXIPEGHSXCGHS-SNFHQVIKSA-M. The full InChI is InChI=1S/C45H59N2O4.BrH/c1-27-14-19-45(50-25-27)30(4)42-41(51-45)23-37-35-13-10-32-22-33(15-17-43(32,5)36(35)16-18-44(37,42)6)47-26-46(38-20-28(2)29(3)21-39(38)47)24-40(48)31-8-11-34(49-7)12-9-31;/h8-12,20-21,26-27,30,33,35-37,41-42H,13-19,22-25H2,1-7H3;1H/q+1;/p-1/t27-,30+,33-,35-,36+,37+,41+,42+,43+,44+,45-;/m1./s1.

What are the key properties of 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 771.88 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,6-dimethyl-3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 155567652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).