N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H26N2O9S — CID 24834963

IUPACN,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/c1cccs1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H18N2O2S.C6H8O7/c1-18(2)6-5-12-8-15-16(20-11-19-15)9-14(12)17-10-13-4-3-7-21-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-10H,5-6,11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b17-10+;
InChIKeyJNOBFNPEQJDXOD-LZMXEPDESA-N
MW494.52 g/mol
LogP2.08
Rot. Bonds10

About N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24834963) has the molecular formula C22H26N2O9S and a molecular weight of 494.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24834963
Molecular FormulaC22H26N2O9S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC NameN,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/c1cccs1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H18N2O2S.C6H8O7/c1-18(2)6-5-12-8-15-16(20-11-19-15)9-14(12)17-10-13-4-3-7-21-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-10H,5-6,11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b17-10+;
InChIKeyJNOBFNPEQJDXOD-LZMXEPDESA-N
XLogP2.08
TPSA166.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24834963) is N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCc1cc2c(cc1/N=C/c1cccs1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JNOBFNPEQJDXOD-LZMXEPDESA-N. The full InChI is InChI=1S/C16H18N2O2S.C6H8O7/c1-18(2)6-5-12-8-15-16(20-11-19-15)9-14(12)17-10-13-4-3-7-21-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-10H,5-6,11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b17-10+;.
What are the key properties of N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 494.52 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[6-(thiophen-2-ylmethylideneamino)-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24834963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).