2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium

C44H60N9O4S+ — CID 170596621

About 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium

2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium (PubChem CID 170596621) has the molecular formula C44H60N9O4S+ and a molecular weight of 811.09 g/mol. Its IUPAC name is 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium.

Molecular Properties

• Compound Name: 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium
• PubChem CID: 170596621
• Molecular Formula: C44H60N9O4S+
• Molecular Weight: 811.09 g/mol
• Exact Mass: 810.45
• IUPAC Name: 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium
• SMILES: [H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCC[NH+](C)CCCO)(C5)C4)c2C)C(=C(O)O)N1
• InChI: InChI=1S/C44H59N9O4S/c1-28(37(45)50-40-48-33-11-6-7-12-34(33)58-40)30-10-8-16-52(38(30)46)35-14-13-31(36(49-35)39(55)56)32-20-47-53(29(32)2)27-43-22-41(3)21-42(4,23-43)25-44(24-41,26-43)57-19-17-51(5)15-9-18-54/h6-7,11-14,20,46,49,54-56H,8-10,15-19,21-27H2,1-5H3,(H2,45,48,50)/p+1/b30-28-,46-38-
• InChIKey: AVGZIUARSFTQLZ-YIIOIPMZSA-O
• XLogP: 6.03
• TPSA: 182.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.09
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium?

The IUPAC name of 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium (CID 170596621) is 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium.

What is the SMILES notation for 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium?

The canonical SMILES for 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium is [H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCC[NH+](C)CCCO)(C5)C4)c2C)C(=C(O)O)N1.

What is the InChIKey of 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium?

The InChIKey is AVGZIUARSFTQLZ-YIIOIPMZSA-O. The full InChI is InChI=1S/C44H59N9O4S/c1-28(37(45)50-40-48-33-11-6-7-12-34(33)58-40)30-10-8-16-52(38(30)46)35-14-13-31(36(49-35)39(55)56)32-20-47-53(29(32)2)27-43-22-41(3)21-42(4,23-43)25-44(24-41,26-43)57-19-17-51(5)15-9-18-54/h6-7,11-14,20,46,49,54-56H,8-10,15-19,21-27H2,1-5H3,(H2,45,48,50)/p+1/b30-28-,46-38-.

What are the key properties of 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium?

2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium has a molecular weight of 811.09 g/mol, XLogP of 6.03, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium is sourced from PubChem (CID 170596621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).