2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H25BrN2O9S — CID 24834947

About 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24834947) has the molecular formula C22H25BrN2O9S and a molecular weight of 573.42 g/mol. Its IUPAC name is 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 24834947
• Molecular Formula: C22H25BrN2O9S
• Molecular Weight: 573.42 g/mol
• Exact Mass: 572.05
• IUPAC Name: 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN(C)CCc1cc2c(cc1/N=C/c1ccc(Br)s1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H17BrN2O2S.C6H8O7/c1-19(2)6-5-11-7-14-15(21-10-20-14)8-13(11)18-9-12-3-4-16(17)22-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-9H,5-6,10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b18-9+
• InChIKey: VXSAWNVMONIRDJ-WUBZALIBSA-N
• XLogP: 2.85
• TPSA: 166.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.42
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24834947) is 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCc1cc2c(cc1/N=C/c1ccc(Br)s1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is VXSAWNVMONIRDJ-WUBZALIBSA-N. The full InChI is InChI=1S/C16H17BrN2O2S.C6H8O7/c1-19(2)6-5-11-7-14-15(21-10-20-14)8-13(11)18-9-12-3-4-16(17)22-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-9H,5-6,10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b18-9+;.

What are the key properties of 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 573.42 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24834947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).