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'}

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

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Related Compounds

6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione
CID 11590219
6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione
CID 67691791
6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
CID 10256421
14-(2-aminoethyl)-10-(3-aminopropylamino)-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 19974730
1,4,5-tris(2-aminoethylamino)-8-(2-chloroethylamino)anthracene-9,10-dione
CID 68950005
14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 10641601
N'-(3-fluoro-4-pyridinyl)ethane-1,2-diamine
CID 112703774
7,9-bis[2-(dimethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione
CID 10714879
(2R)-2-amino-N-[2-[[4-(2-aminoethylamino)-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 67666979
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
6-(2-hydroxyethylamino)isoquinoline-5,8-dione
CID 45093493

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).