3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione

C28H37N7O2 — CID 142146075

IUPAC3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione
SMILES[H]/N=C(\C1=C(/C(=N/[H])c2ccccc2NCCCN(C)C)C(=O)NC1=O)c1ccccc1NCCCN(C)C
InChIInChI=1S/C28H37N7O2/c1-34(2)17-9-15-31-21-13-7-5-11-19(21)25(29)23-24(28(37)33-27(23)36)26(30)20-12-6-8-14-22(20)32-16-10-18-35(3)4/h5-8,11-14,29-32H,9-10,15-18H2,1-4H3,(H,33,36,37)/b29-25-,30-26+
InChIKeyOJTIRNDDBGGLKH-ZUSIYWPSSA-N
MW503.65 g/mol
LogP2.80
Rot. Bonds14

About 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione

3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione (PubChem CID 142146075) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione
PubChem CID142146075
Molecular FormulaC28H37N7O2
Molecular Weight503.65 g/mol
Exact Mass503.30
IUPAC Name3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione
SMILES[H]/N=C(\C1=C(/C(=N/[H])c2ccccc2NCCCN(C)C)C(=O)NC1=O)c1ccccc1NCCCN(C)C
InChIInChI=1S/C28H37N7O2/c1-34(2)17-9-15-31-21-13-7-5-11-19(21)25(29)23-24(28(37)33-27(23)36)26(30)20-12-6-8-14-22(20)32-16-10-18-35(3)4/h5-8,11-14,29-32H,9-10,15-18H2,1-4H3,(H,33,36,37)/b29-25-,30-26+
InChIKeyOJTIRNDDBGGLKH-ZUSIYWPSSA-N
XLogP2.80
TPSA124.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione (CID 142146075) is 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione is [H]/N=C(\C1=C(/C(=N/[H])c2ccccc2NCCCN(C)C)C(=O)NC1=O)c1ccccc1NCCCN(C)C.
What is the InChIKey of 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione?
The InChIKey is OJTIRNDDBGGLKH-ZUSIYWPSSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-34(2)17-9-15-31-21-13-7-5-11-19(21)25(29)23-24(28(37)33-27(23)36)26(30)20-12-6-8-14-22(20)32-16-10-18-35(3)4/h5-8,11-14,29-32H,9-10,15-18H2,1-4H3,(H,33,36,37)/b29-25-,30-26+.
What are the key properties of 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione?
3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione has a molecular weight of 503.65 g/mol, XLogP of 2.80, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione is sourced from PubChem (CID 142146075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).