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

C23H27N3O10 — CID 24834961

IUPACN,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCc1cc2c(cc1/C=N/c1ccc[n+]([O-])c1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H19N3O3.C6H8O7/c1-19(2)7-5-13-8-16-17(23-12-22-16)9-14(13)10-18-15-4-3-6-20(21)11-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6,8-11H,5,7,12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b18-10+;
InChIKeyMLPJTVZWNOANNF-DYMYMWKRSA-N
MW505.48 g/mol
LogP0.65
Rot. Bonds10

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

N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24834961) has the molecular formula C23H27N3O10 and a molecular weight of 505.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24834961
Molecular FormulaC23H27N3O10
Molecular Weight505.48 g/mol
Exact Mass505.17
IUPAC NameN,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCc1cc2c(cc1/C=N/c1ccc[n+]([O-])c1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H19N3O3.C6H8O7/c1-19(2)7-5-13-8-16-17(23-12-22-16)9-14(13)10-18-15-4-3-6-20(21)11-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6,8-11H,5,7,12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b18-10+;
InChIKeyMLPJTVZWNOANNF-DYMYMWKRSA-N
XLogP0.65
TPSA193.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 24834947
2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid
CID 12816932
(NZ)-N-[(6-propyl-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
CID 88782471
2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
CID 126114890
3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117433317
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
N-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]benzamide
CID 126206096
N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171669933
1-(2-ethylphenyl)-N-phenylmethanimine
CID 23340918
N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126110552
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one
CID 159744693

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24834961) is N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCc1cc2c(cc1/C=N/c1ccc[n+]([O-])c1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MLPJTVZWNOANNF-DYMYMWKRSA-N. The full InChI is InChI=1S/C17H19N3O3.C6H8O7/c1-19(2)7-5-13-8-16-17(23-12-22-16)9-14(13)10-18-15-4-3-6-20(21)11-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6,8-11H,5,7,12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b18-10+;.
What are the key properties of N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 505.48 g/mol, XLogP of 0.65, 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-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24834961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).