2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione

C23H32N4O2 — CID 25198963

IUPAC2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCCCNCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H32N4O2/c24-12-7-16-26-14-2-1-13-25-15-3-4-17-27-22(28)19-10-5-8-18-9-6-11-20(21(18)19)23(27)29/h5-6,8-11,25-26H,1-4,7,12-17,24H2
InChIKeyJKIRNPPDEQPHQE-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.52
Rot. Bonds13

About 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione

2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 25198963) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
PubChem CID25198963
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCCCNCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H32N4O2/c24-12-7-16-26-14-2-1-13-25-15-3-4-17-27-22(28)19-10-5-8-18-9-6-11-20(21(18)19)23(27)29/h5-6,8-11,25-26H,1-4,7,12-17,24H2
InChIKeyJKIRNPPDEQPHQE-UHFFFAOYSA-N
XLogP2.52
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.52
H-Bond Donors ≤ 53
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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Related Compounds

2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 171345958
6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 57386831
2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 44521753
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
CID 70994742
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride
CID 25242255
2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
CID 171347578

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione (CID 25198963) is 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione is NCCCNCCCCNCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is JKIRNPPDEQPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c24-12-7-16-26-14-2-1-13-25-15-3-4-17-27-22(28)19-10-5-8-18-9-6-11-20(21(18)19)23(27)29/h5-6,8-11,25-26H,1-4,7,12-17,24H2.
What are the key properties of 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione?
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 396.54 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 25198963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).