(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid

C42H44F3N5O10S+2 — CID 173172711

About (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid (PubChem CID 173172711) has the molecular formula C42H44F3N5O10S+2 and a molecular weight of 867.90 g/mol. Its IUPAC name is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid
• PubChem CID: 173172711
• Molecular Formula: C42H44F3N5O10S+2
• Molecular Weight: 867.90 g/mol
• Exact Mass: 867.28
• IUPAC Name: (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C[N+]2(C)CCC/C(=[N+](\C(=O)Nc3ccc(OS(=O)(=O)c4cccc5cccnc45)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H41N5O8S.C2HF3O2/c1-45(25-28-13-20-35(51-2)36(24-28)52-3)22-6-9-31(26-45)44(34(39(41)47)23-27-11-16-32(46)17-12-27)40(48)43-30-14-18-33(19-15-30)53-54(49,50)37-10-4-7-29-8-5-21-42-38(29)37;3-2(4,5)1(6)7/h4-5,7-8,10-21,24,34H,6,9,22-23,25-26H2,1-3H3,(H2-2,41,43,46,47,48);(H,6,7)/p+2/b44-31+;/t34-,45?;/m0./s1
• InChIKey: ZGFAXDGACCBHSU-YDYMCELTSA-P
• XLogP: 5.88
• TPSA: 207.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.90
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid?

The IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid (CID 173172711) is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid is COc1ccc(C[N+]2(C)CCC/C(=[N+](\C(=O)Nc3ccc(OS(=O)(=O)c4cccc5cccnc45)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid?

The InChIKey is ZGFAXDGACCBHSU-YDYMCELTSA-P. The full InChI is InChI=1S/C40H41N5O8S.C2HF3O2/c1-45(25-28-13-20-35(51-2)36(24-28)52-3)22-6-9-31(26-45)44(34(39(41)47)23-27-11-16-32(46)17-12-27)40(48)43-30-14-18-33(19-15-30)53-54(49,50)37-10-4-7-29-8-5-21-42-38(29)37;3-2(4,5)1(6)7/h4-5,7-8,10-21,24,34H,6,9,22-23,25-26H2,1-3H3,(H2-2,41,43,46,47,48);(H,6,7)/p+2/b44-31+;/t34-,45?;/m0./s1.

What are the key properties of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid?

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid has a molecular weight of 867.90 g/mol, XLogP of 5.88, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[(4-quinolin-8-ylsulfonyloxyphenyl)carbamoyl]azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173172711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).