6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione

C17H19N5O2 — CID 67691791

IUPAC6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione
SMILESCC(N)Nc1ccc(NC(C)N)c2c1C(=O)c1ccncc1C2=O
InChIInChI=1S/C17H19N5O2/c1-8(18)21-12-3-4-13(22-9(2)19)15-14(12)16(23)10-5-6-20-7-11(10)17(15)24/h3-9,21-22H,18-19H2,1-2H3
InChIKeyNIKPCCCNPDOACP-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.29
Rot. Bonds4

About 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione

6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione (PubChem CID 67691791) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione.

Molecular Properties

Compound Name6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione
PubChem CID67691791
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione
SMILESCC(N)Nc1ccc(NC(C)N)c2c1C(=O)c1ccncc1C2=O
InChIInChI=1S/C17H19N5O2/c1-8(18)21-12-3-4-13(22-9(2)19)15-14(12)16(23)10-5-6-20-7-11(10)17(15)24/h3-9,21-22H,18-19H2,1-2H3
InChIKeyNIKPCCCNPDOACP-UHFFFAOYSA-N
XLogP1.29
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(1-aminoethylamino)anthracene-9,10-dione
CID 68952236
2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium
CID 163863966
6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione
CID 87969663
6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione
CID 11590219
6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
CID 10256421
6-fluoro-9-methoxybenzo[g]isoquinoline-5,10-dione
CID 10706275
7,9-bis[2-(dimethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione
CID 10714879
2-[(4-phenyl-3-pyridinyl)amino]propanoic acid
CID 68530289
8,9-dimethyl-6H-pyrido[4,3-b]carbazole-5,11-dione
CID 155200944
7-bromoindeno[1,2-c]pyridin-5-one
CID 19093448
4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione
CID 10543189
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

Frequently Asked Questions

What is the IUPAC name of 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione?
The IUPAC name of 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione (CID 67691791) is 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione.
What is the SMILES notation for 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione?
The canonical SMILES for 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione is CC(N)Nc1ccc(NC(C)N)c2c1C(=O)c1ccncc1C2=O.
What is the InChIKey of 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione?
The InChIKey is NIKPCCCNPDOACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-8(18)21-12-3-4-13(22-9(2)19)15-14(12)16(23)10-5-6-20-7-11(10)17(15)24/h3-9,21-22H,18-19H2,1-2H3.
What are the key properties of 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione?
6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione has a molecular weight of 325.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione is sourced from PubChem (CID 67691791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).