N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H30N2O9 — CID 24834958

IUPACN,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/C=C\c1ccccc1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H22N2O2.C6H8O7/c1-22(2)12-10-17-13-19-20(24-15-23-19)14-18(17)21-11-6-9-16-7-4-3-5-8-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,11,13-14H,10,12,15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b9-6-,21-11+;
InChIKeyBQSJNQKKMTZTJD-QOUBLFIDSA-N
MW514.53 g/mol
LogP2.69
Rot. Bonds11

About N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24834958) has the molecular formula C26H30N2O9 and a molecular weight of 514.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24834958
Molecular FormulaC26H30N2O9
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC NameN,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/C=C\c1ccccc1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H22N2O2.C6H8O7/c1-22(2)12-10-17-13-19-20(24-15-23-19)14-18(17)21-11-6-9-16-7-4-3-5-8-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,11,13-14H,10,12,15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b9-6-,21-11+;
InChIKeyBQSJNQKKMTZTJD-QOUBLFIDSA-N
XLogP2.69
TPSA166.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.69
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 N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24834958) is N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCc1cc2c(cc1/N=C/C=C\c1ccccc1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BQSJNQKKMTZTJD-QOUBLFIDSA-N. The full InChI is InChI=1S/C20H22N2O2.C6H8O7/c1-22(2)12-10-17-13-19-20(24-15-23-19)14-18(17)21-11-6-9-16-7-4-3-5-8-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,11,13-14H,10,12,15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b9-6-,21-11+;.
What are the key properties of N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 514.53 g/mol, XLogP of 2.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[6-[[(Z)-3-phenylprop-2-enylidene]amino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24834958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).