2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride

C19H25Cl2N3O2 — CID 171357834

IUPAC2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
SMILESCl.Cl.NCCNCCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C19H23N3O2.2ClH/c20-10-12-21-11-2-1-3-13-22-18(23)15-8-4-6-14-7-5-9-16(17(14)15)19(22)24;;/h4-9,21H,1-3,10-13,20H2;2*1H
InChIKeyCXKIKOKSPIFQRJ-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.00
Rot. Bonds8

About 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride

2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride (PubChem CID 171357834) has the molecular formula C19H25Cl2N3O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride.

Molecular Properties

Compound Name2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
PubChem CID171357834
Molecular FormulaC19H25Cl2N3O2
Molecular Weight398.33 g/mol
Exact Mass397.13
IUPAC Name2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
SMILESCl.Cl.NCCNCCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C19H23N3O2.2ClH/c20-10-12-21-11-2-1-3-13-22-18(23)15-8-4-6-14-7-5-9-16(17(14)15)19(22)24;;/h4-9,21H,1-3,10-13,20H2;2*1H
InChIKeyCXKIKOKSPIFQRJ-UHFFFAOYSA-N
XLogP3.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
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-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915
2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 89299897
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
CID 70994742
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride?
The IUPAC name of 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride (CID 171357834) is 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride.
What is the SMILES notation for 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride?
The canonical SMILES for 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride is Cl.Cl.NCCNCCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride?
The InChIKey is CXKIKOKSPIFQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.2ClH/c20-10-12-21-11-2-1-3-13-22-18(23)15-8-4-6-14-7-5-9-16(17(14)15)19(22)24;;/h4-9,21H,1-3,10-13,20H2;2*1H.
What are the key properties of 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride?
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride has a molecular weight of 398.33 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride is sourced from PubChem (CID 171357834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).