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

C24H28N2O9 — CID 24834957

IUPAC2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/c1ccccc1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H20N2O2.C6H8O7/c1-20(2)9-8-15-10-17-18(22-13-21-17)11-16(15)19-12-14-6-4-3-5-7-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,10-12H,8-9,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b19-12+;
InChIKeyFSWVUFORBLYORG-NNTHFVATSA-N
MW488.49 g/mol
LogP2.02
Rot. Bonds10

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

2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24834957) has the molecular formula C24H28N2O9 and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24834957
Molecular FormulaC24H28N2O9
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Name2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/c1ccccc1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H20N2O2.C6H8O7/c1-20(2)9-8-15-10-17-18(22-13-21-17)11-16(15)19-12-14-6-4-3-5-7-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,10-12H,8-9,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b19-12+;
InChIKeyFSWVUFORBLYORG-NNTHFVATSA-N
XLogP2.02
TPSA166.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24834957) is 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCc1cc2c(cc1/N=C/c1ccccc1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FSWVUFORBLYORG-NNTHFVATSA-N. The full InChI is InChI=1S/C18H20N2O2.C6H8O7/c1-20(2)9-8-15-10-17-18(22-13-21-17)11-16(15)19-12-14-6-4-3-5-7-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,10-12H,8-9,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b19-12+;.
What are the key properties of 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 488.49 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylideneamino)-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24834957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).