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

C25H30N2O10 — CID 24834954

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22N2O3.C6H8O7/c1-21(2)9-8-15-10-18-19(24-13-23-18)11-17(15)20-12-14-4-6-16(22-3)7-5-14;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+;
InChIKeyQMKNWAKFLTVFNA-BGDWDFROSA-N
MW518.52 g/mol
LogP2.03
Rot. Bonds11

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

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine (PubChem CID 24834954) has the molecular formula C25H30N2O10 and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine
PubChem CID24834954
Molecular FormulaC25H30N2O10
Molecular Weight518.52 g/mol
Exact Mass518.19
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22N2O3.C6H8O7/c1-21(2)9-8-15-10-18-19(24-13-23-18)11-17(15)20-12-14-4-6-16(22-3)7-5-14;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+;
InChIKeyQMKNWAKFLTVFNA-BGDWDFROSA-N
XLogP2.03
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 52.03
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 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine (CID 24834954) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine is COc1ccc(/C=N/c2cc3c(cc2CCN(C)C)OCO3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine?
The InChIKey is QMKNWAKFLTVFNA-BGDWDFROSA-N. The full InChI is InChI=1S/C19H22N2O3.C6H8O7/c1-21(2)9-8-15-10-18-19(24-13-23-18)11-17(15)20-12-14-4-6-16(22-3)7-5-14;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 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine has a molecular weight of 518.52 g/mol, XLogP of 2.03, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[(4-methoxyphenyl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 24834954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).