2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione

C25H37N5O2 — CID 164520011

IUPAC2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCN(CC)c1ccc2c3c(cccc13)C(=O)N(CCCN(CCCN)CCCN)C2=O
InChIInChI=1S/C25H37N5O2/c1-3-29(4-2)22-12-11-21-23-19(22)9-5-10-20(23)24(31)30(25(21)32)18-8-17-28(15-6-13-26)16-7-14-27/h5,9-12H,3-4,6-8,13-18,26-27H2,1-2H3
InChIKeyGYIUYBTZCZRUHL-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.67
Rot. Bonds13

About 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione

2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 164520011) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID164520011
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCN(CC)c1ccc2c3c(cccc13)C(=O)N(CCCN(CCCN)CCCN)C2=O
InChIInChI=1S/C25H37N5O2/c1-3-29(4-2)22-12-11-21-23-19(22)9-5-10-20(23)24(31)30(25(21)32)18-8-17-28(15-6-13-26)16-7-14-27/h5,9-12H,3-4,6-8,13-18,26-27H2,1-2H3
InChIKeyGYIUYBTZCZRUHL-UHFFFAOYSA-N
XLogP2.67
TPSA95.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione (CID 164520011) is 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione is CCN(CC)c1ccc2c3c(cccc13)C(=O)N(CCCN(CCCN)CCCN)C2=O.
What is the InChIKey of 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is GYIUYBTZCZRUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-3-29(4-2)22-12-11-21-23-19(22)9-5-10-20(23)24(31)30(25(21)32)18-8-17-28(15-6-13-26)16-7-14-27/h5,9-12H,3-4,6-8,13-18,26-27H2,1-2H3.
What are the key properties of 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione?
2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 439.60 g/mol, XLogP of 2.67, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 164520011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).