N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H30N2O9 — CID 24834955

IUPACN,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22N2O2.C6H8O7/c1-14-4-6-15(7-5-14)12-20-17-11-19-18(22-13-23-19)10-16(17)8-9-21(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,10-12H,8-9,13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-12+;
InChIKeyLFSRSBPOOLEMBC-BGDWDFROSA-N
MW502.52 g/mol
LogP2.33
Rot. Bonds10

About N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24834955) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24834955
Molecular FormulaC25H30N2O9
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC NameN,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22N2O2.C6H8O7/c1-14-4-6-15(7-5-14)12-20-17-11-19-18(22-13-23-19)10-16(17)8-9-21(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,10-12H,8-9,13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-12+;
InChIKeyLFSRSBPOOLEMBC-BGDWDFROSA-N
XLogP2.33
TPSA166.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.33
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-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24834955) is N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LFSRSBPOOLEMBC-BGDWDFROSA-N. The full InChI is InChI=1S/C19H22N2O2.C6H8O7/c1-14-4-6-15(7-5-14)12-20-17-11-19-18(22-13-23-19)10-16(17)8-9-21(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,10-12H,8-9,13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-12+;.
What are the key properties of N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-dimethyl-2-[6-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 502.52 g/mol, XLogP of 2.33, 10 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-[(4-methylphenyl)methylideneamino]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24834955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).