N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine; citric acid CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-propanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)propan-2-amine; 2-hydroxypropane-1,2,3-tricarboxylic acid Traditional Name: citric acid; isopropyl(piperonyl)amine Formula: C39H53N3O13 MolecularWeight: 771.85042

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NCC1=CC2=C(C=C1)OCO2.CC(C)NCC1=CC2=C(C=C1)OCO2.CC(C)NCC1=CC2=C(C=C1)OCO2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CC(C)NCC1=CC2=C(C=C1)OCO2.CC(C)NCC1=CC2=C(C=C1)OCO2.CC(C)NCC1=CC2=C(C=C1)OCO2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/3C11H15NO2.C6H8O7/c3*1-8(2)12-6-9-3-4-10-11(5-9)14-7-13-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*3-5,8,12H,6-7H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)