6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione

C23H27N5O4 — CID 11590219

IUPAC6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione
SMILESO=C1c2ccncc2C(=O)c2c(NCCC[N+]3([O-])CC3)ccc(NCCC[N+]3([O-])CC3)c21
InChIInChI=1S/C23H27N5O4/c29-22-16-5-8-24-15-17(16)23(30)21-19(26-7-2-10-28(32)13-14-28)4-3-18(20(21)22)25-6-1-9-27(31)11-12-27/h3-5,8,15,25-26H,1-2,6-7,9-14H2
InChIKeyAITSRICWTRBWEI-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.12
Rot. Bonds10

About 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione

6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione (PubChem CID 11590219) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione.

Molecular Properties

Compound Name6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione
PubChem CID11590219
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione
SMILESO=C1c2ccncc2C(=O)c2c(NCCC[N+]3([O-])CC3)ccc(NCCC[N+]3([O-])CC3)c21
InChIInChI=1S/C23H27N5O4/c29-22-16-5-8-24-15-17(16)23(30)21-19(26-7-2-10-28(32)13-14-28)4-3-18(20(21)22)25-6-1-9-27(31)11-12-27/h3-5,8,15,25-26H,1-2,6-7,9-14H2
InChIKeyAITSRICWTRBWEI-UHFFFAOYSA-N
XLogP2.12
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione with MolForge

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Related Compounds

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[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
CID 10256421
6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione
CID 67691791
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
7,9-bis[2-(dimethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione
CID 10714879
14-[2-(diethylamino)ethyl]-10-[3-[3-[[14-[2-(diethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 24800179
6-(2-hydroxyethylamino)isoquinoline-5,8-dione
CID 45093493
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
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
bis((Z)-but-2-enedioic acid);14-[2-(diethylamino)ethyl]-10-[3-[3-[[14-[2-(diethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-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 24801743
4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione
CID 10543189

Frequently Asked Questions

What is the IUPAC name of 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione?
The IUPAC name of 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione (CID 11590219) is 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione.
What is the SMILES notation for 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione?
The canonical SMILES for 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione is O=C1c2ccncc2C(=O)c2c(NCCC[N+]3([O-])CC3)ccc(NCCC[N+]3([O-])CC3)c21.
What is the InChIKey of 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione?
The InChIKey is AITSRICWTRBWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-22-16-5-8-24-15-17(16)23(30)21-19(26-7-2-10-28(32)13-14-28)4-3-18(20(21)22)25-6-1-9-27(31)11-12-27/h3-5,8,15,25-26H,1-2,6-7,9-14H2.
What are the key properties of 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione?
6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione has a molecular weight of 437.50 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione is sourced from PubChem (CID 11590219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).