3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium

C28H36N3O6S+ — CID 146469317

About 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium

3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 146469317) has the molecular formula C28H36N3O6S+ and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
• PubChem CID: 146469317
• Molecular Formula: C28H36N3O6S+
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.23
• IUPAC Name: 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
• SMILES: COc1cc2sc(N(C)C(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2cc1OCCC[N+](C)(C)CCO
• InChI: InChI=1S/C28H35N3O6S/c1-30(26(35)28(18-25(33)34)16-19-8-5-6-9-20(19)17-28)27-29-21-14-23(22(36-4)15-24(21)38-27)37-13-7-10-31(2,3)11-12-32/h5-6,8-9,14-15,32H,7,10-13,16-18H2,1-4H3/p+1
• InChIKey: YKYFVWZZESKFJW-UHFFFAOYSA-O
• XLogP: 3.37
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium?

The IUPAC name of 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium (CID 146469317) is 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium.

What is the SMILES notation for 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium?

The canonical SMILES for 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium is COc1cc2sc(N(C)C(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2cc1OCCC[N+](C)(C)CCO.

What is the InChIKey of 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium?

The InChIKey is YKYFVWZZESKFJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N3O6S/c1-30(26(35)28(18-25(33)34)16-19-8-5-6-9-20(19)17-28)27-29-21-14-23(22(36-4)15-24(21)38-27)37-13-7-10-31(2,3)11-12-32/h5-6,8-9,14-15,32H,7,10-13,16-18H2,1-4H3/p+1.

What are the key properties of 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium?

3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 542.68 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 146469317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).