(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium

C36H42N4O8S2+2 — CID 87847956

About (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium (PubChem CID 87847956) has the molecular formula C36H42N4O8S2+2 and a molecular weight of 722.89 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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium.

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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium
• PubChem CID: 87847956
• Molecular Formula: C36H42N4O8S2+2
• Molecular Weight: 722.89 g/mol
• Exact Mass: 722.24
• 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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium
• SMILES: COc1ccc(C[N+]2(C)CCC/C(=[N+](\C(=O)Nc3ccc(OS(=O)(=O)c4cc(C)cs4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC
• InChI: InChI=1S/C36H40N4O8S2/c1-24-18-34(49-23-24)50(44,45)48-30-14-10-27(11-15-30)38-36(43)39(31(35(37)42)19-25-7-12-29(41)13-8-25)28-6-5-17-40(2,22-28)21-26-9-16-32(46-3)33(20-26)47-4/h7-16,18,20,23,31H,5-6,17,19,21-22H2,1-4H3,(H2-2,37,38,41,42,43)/p+2/b39-28+/t31-,40?/m0/s1
• InChIKey: HJXMQEWPFAQGNN-AJLHHKJGSA-P
• XLogP: 5.07
• TPSA: 157.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.89
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium?

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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium (CID 87847956) is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium.

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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium?

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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium is COc1ccc(C[N+]2(C)CCC/C(=[N+](\C(=O)Nc3ccc(OS(=O)(=O)c4cc(C)cs4)cc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)cc1OC.

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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium?

The InChIKey is HJXMQEWPFAQGNN-AJLHHKJGSA-P. The full InChI is InChI=1S/C36H40N4O8S2/c1-24-18-34(49-23-24)50(44,45)48-30-14-10-27(11-15-30)38-36(43)39(31(35(37)42)19-25-7-12-29(41)13-8-25)28-6-5-17-40(2,22-28)21-26-9-16-32(46-3)33(20-26)47-4/h7-16,18,20,23,31H,5-6,17,19,21-22H2,1-4H3,(H2-2,37,38,41,42,43)/p+2/b39-28+/t31-,40?/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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium?

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium has a molecular weight of 722.89 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-methylthiophen-2-yl)sulfonyloxyphenyl]carbamoyl]azanium is sourced from PubChem (CID 87847956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).