2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione

C22H30N4O2 — CID 44579293

IUPAC2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O
InChIInChI=1S/C22H30N4O2/c1-24(2)13-6-12-23-19-11-10-18-20-16(19)8-5-9-17(20)21(27)26(22(18)28)15-7-14-25(3)4/h5,8-11,23H,6-7,12-15H2,1-4H3
InChIKeyBCNHQJNBOJKOMG-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.75
Rot. Bonds9

About 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione

2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 44579293) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione
PubChem CID44579293
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O
InChIInChI=1S/C22H30N4O2/c1-24(2)13-6-12-23-19-11-10-18-20-16(19)8-5-9-17(20)21(27)26(22(18)28)15-7-14-25(3)4/h5,8-11,23H,6-7,12-15H2,1-4H3
InChIKeyBCNHQJNBOJKOMG-UHFFFAOYSA-N
XLogP2.75
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione (CID 44579293) is 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione is CN(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is BCNHQJNBOJKOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24(2)13-6-12-23-19-11-10-18-20-16(19)8-5-9-17(20)21(27)26(22(18)28)15-7-14-25(3)4/h5,8-11,23H,6-7,12-15H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione?
2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 382.51 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44579293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).