2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium

C17H20N5O2+ — CID 163863966

IUPAC2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium
SMILESNCCNc1ccc(NCC[NH3+])c2c1C(=O)c1cnccc1C2=O
InChIInChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2/p+1
InChIKeyPEZPMAYDXJQYRV-UHFFFAOYSA-O
MW326.38 g/mol
LogP-0.12
Rot. Bonds6

About 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium

2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium (PubChem CID 163863966) has the molecular formula C17H20N5O2+ and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium.

Molecular Properties

Compound Name2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium
PubChem CID163863966
Molecular FormulaC17H20N5O2+
Molecular Weight326.38 g/mol
Exact Mass326.16
IUPAC Name2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium
SMILESNCCNc1ccc(NCC[NH3+])c2c1C(=O)c1cnccc1C2=O
InChIInChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2/p+1
InChIKeyPEZPMAYDXJQYRV-UHFFFAOYSA-O
XLogP-0.12
TPSA124.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium?
The IUPAC name of 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium (CID 163863966) is 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium.
What is the SMILES notation for 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium?
The canonical SMILES for 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium is NCCNc1ccc(NCC[NH3+])c2c1C(=O)c1cnccc1C2=O.
What is the InChIKey of 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium?
The InChIKey is PEZPMAYDXJQYRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2/p+1.
What are the key properties of 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium?
2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium has a molecular weight of 326.38 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium is sourced from PubChem (CID 163863966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).