2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid

C19H18N2O10 — CID 12004525

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C17H16N2O6.C2H2O4/c20-19(21)13-7-17-16(24-10-25-17)6-12(13)8-18-4-3-11-1-2-14-15(5-11)23-9-22-14;3-1(4)2(5)6/h1-2,5-7,18H,3-4,8-10H2;(H,3,4)(H,5,6)
InChIKeyVWGHSKDHQYUIMX-UHFFFAOYSA-N
MW434.36 g/mol
LogP1.54
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid

2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid (PubChem CID 12004525) has the molecular formula C19H18N2O10 and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid
PubChem CID12004525
Molecular FormulaC19H18N2O10
Molecular Weight434.36 g/mol
Exact Mass434.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C17H16N2O6.C2H2O4/c20-19(21)13-7-17-16(24-10-25-17)6-12(13)8-18-4-3-11-1-2-14-15(5-11)23-9-22-14;3-1(4)2(5)6/h1-2,5-7,18H,3-4,8-10H2;(H,3,4)(H,5,6)
InChIKeyVWGHSKDHQYUIMX-UHFFFAOYSA-N
XLogP1.54
TPSA166.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid (CID 12004525) is 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid?
The InChIKey is VWGHSKDHQYUIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6.C2H2O4/c20-19(21)13-7-17-16(24-10-25-17)6-12(13)8-18-4-3-11-1-2-14-15(5-11)23-9-22-14;3-1(4)2(5)6/h1-2,5-7,18H,3-4,8-10H2;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid?
2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid has a molecular weight of 434.36 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 12004525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).