1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide

C38H51BrN2O3 — CID 155552419

About 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide

1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide (PubChem CID 155552419) has the molecular formula C38H51BrN2O3 and a molecular weight of 663.74 g/mol. Its IUPAC name is 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide.

Molecular Properties

• Compound Name: 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide
• PubChem CID: 155552419
• Molecular Formula: C38H51BrN2O3
• Molecular Weight: 663.74 g/mol
• Exact Mass: 662.31
• IUPAC Name: 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](n5cc[n+](CC(=O)c6ccccc6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.[Br-]
• InChI: InChI=1S/C38H51N2O3.BrH/c1-24-10-15-38(42-22-24)25(2)34-32(43-38)19-30-28-18-33(40-17-16-39(23-40)21-31(41)26-8-6-5-7-9-26)37-20-27(37)11-14-36(37,4)29(28)12-13-35(30,34)3;/h5-9,16-17,23-25,27-30,32-34H,10-15,18-22H2,1-4H3;1H/q+1;/p-1/t24-,25+,27-,28-,29+,30+,32+,33+,34+,35+,36-,37+,38-;/m1./s1
• InChIKey: ZFZCHHWSAZPSGH-DRKSISDWSA-M
• XLogP: 4.26
• TPSA: 44.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide?

The IUPAC name of 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide (CID 155552419) is 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide.

What is the SMILES notation for 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide?

The canonical SMILES for 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](n5cc[n+](CC(=O)c6ccccc6)c5)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.[Br-].

What is the InChIKey of 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide?

The InChIKey is ZFZCHHWSAZPSGH-DRKSISDWSA-M. The full InChI is InChI=1S/C38H51N2O3.BrH/c1-24-10-15-38(42-22-24)25(2)34-32(43-38)19-30-28-18-33(40-17-16-39(23-40)21-31(41)26-8-6-5-7-9-26)37-20-27(37)11-14-36(37,4)29(28)12-13-35(30,34)3;/h5-9,16-17,23-25,27-30,32-34H,10-15,18-22H2,1-4H3;1H/q+1;/p-1/t24-,25+,27-,28-,29+,30+,32+,33+,34+,35+,36-,37+,38-;/m1./s1.

What are the key properties of 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide?

1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide has a molecular weight of 663.74 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-[3-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,18R,19S)-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-19-yl]imidazol-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 155552419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).