3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)

C30H38N4O8S2 — CID 11319729

About 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)

3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate) (PubChem CID 11319729) has the molecular formula C30H38N4O8S2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

• Compound Name: 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)
• PubChem CID: 11319729
• Molecular Formula: C30H38N4O8S2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.21
• IUPAC Name: 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)
• SMILES: Nc1sc2ccccc2[n+]1CCCCCCCCCCCC[n+]1c(N)sc2ccccc21.O=C([O-])C(=O)O.O=C([O-])C(=O)O
• InChI: InChI=1S/C26H34N4S2.2C2H2O4/c27-25-29(21-15-9-11-17-23(21)31-25)19-13-7-5-3-1-2-4-6-8-14-20-30-22-16-10-12-18-24(22)32-26(30)28;2*3-1(4)2(5)6/h9-12,15-18,27-28H,1-8,13-14,19-20H2;2*(H,3,4)(H,5,6)
• InChIKey: AKFWJHKTEITKAV-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 214.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)?

The IUPAC name of 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate) (CID 11319729) is 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate).

What is the SMILES notation for 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)?

The canonical SMILES for 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate) is Nc1sc2ccccc2[n+]1CCCCCCCCCCCC[n+]1c(N)sc2ccccc21.O=C([O-])C(=O)O.O=C([O-])C(=O)O.

What is the InChIKey of 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)?

The InChIKey is AKFWJHKTEITKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4S2.2C2H2O4/c27-25-29(21-15-9-11-17-23(21)31-25)19-13-7-5-3-1-2-4-6-8-14-20-30-22-16-10-12-18-24(22)32-26(30)28;2*3-1(4)2(5)6/h9-12,15-18,27-28H,1-8,13-14,19-20H2;2*(H,3,4)(H,5,6).

What are the key properties of 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)?

3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 646.79 g/mol, XLogP of 2.10, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 11319729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).