6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione

C33H45N7O10 — CID 87969663

IUPAC6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione
SMILESCC(Nc1ccc(NC(C)([N+]2([O-])CCOCC2)[N+]2([O-])CCOCC2)c2c1C(=O)c1ccncc1C2=O)([N+]1([O-])CCOCC1)[N+]1([O-])CCOCC1
InChIInChI=1S/C33H45N7O10/c1-32(37(43)7-15-47-16-8-37,38(44)9-17-48-18-10-38)35-26-3-4-27(29-28(26)30(41)24-5-6-34-23-25(24)31(29)42)36-33(2,39(45)11-19-49-20-12-39)40(46)13-21-50-22-14-40/h3-6,23,35-36H,7-22H2,1-2H3
InChIKeyIISRSWJSSBNWHD-UHFFFAOYSA-N
MW699.76 g/mol
LogP1.41
Rot. Bonds8

About 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione

6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione (PubChem CID 87969663) has the molecular formula C33H45N7O10 and a molecular weight of 699.76 g/mol. Its IUPAC name is 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione.

Molecular Properties

Compound Name6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione
PubChem CID87969663
Molecular FormulaC33H45N7O10
Molecular Weight699.76 g/mol
Exact Mass699.32
IUPAC Name6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione
SMILESCC(Nc1ccc(NC(C)([N+]2([O-])CCOCC2)[N+]2([O-])CCOCC2)c2c1C(=O)c1ccncc1C2=O)([N+]1([O-])CCOCC1)[N+]1([O-])CCOCC1
InChIInChI=1S/C33H45N7O10/c1-32(37(43)7-15-47-16-8-37,38(44)9-17-48-18-10-38)35-26-3-4-27(29-28(26)30(41)24-5-6-34-23-25(24)31(29)42)36-33(2,39(45)11-19-49-20-12-39)40(46)13-21-50-22-14-40/h3-6,23,35-36H,7-22H2,1-2H3
InChIKeyIISRSWJSSBNWHD-UHFFFAOYSA-N
XLogP1.41
TPSA200.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione 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
2-[[9-(2-aminoethylamino)-5,10-dioxobenzo[g]isoquinolin-6-yl]amino]ethylazanium
CID 163863966
4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione
CID 10543189
6,9-bis[2-(2-hydroxyethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione;(Z)-but-2-enedioic acid
CID 10256421
4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride
CID 10543188
7,9-bis[2-(dimethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione
CID 10714879
4-methyl-2,3-dihydro-1H-isoquinolino[6,7-f]quinoxaline-7,12-dione
CID 10802622
6-(2-hydroxyethylamino)isoquinoline-5,8-dione
CID 45093493
8,9-dimethyl-6H-pyrido[4,3-b]carbazole-5,11-dione
CID 155200944
6-methyl-5,6-dihydrocyclopenta[c]pyridin-7-one
CID 59252733
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
CID 10335823

Frequently Asked Questions

What is the IUPAC name of 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione?
The IUPAC name of 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione (CID 87969663) is 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione.
What is the SMILES notation for 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione?
The canonical SMILES for 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione is CC(Nc1ccc(NC(C)([N+]2([O-])CCOCC2)[N+]2([O-])CCOCC2)c2c1C(=O)c1ccncc1C2=O)([N+]1([O-])CCOCC1)[N+]1([O-])CCOCC1.
What is the InChIKey of 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione?
The InChIKey is IISRSWJSSBNWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O10/c1-32(37(43)7-15-47-16-8-37,38(44)9-17-48-18-10-38)35-26-3-4-27(29-28(26)30(41)24-5-6-34-23-25(24)31(29)42)36-33(2,39(45)11-19-49-20-12-39)40(46)13-21-50-22-14-40/h3-6,23,35-36H,7-22H2,1-2H3.
What are the key properties of 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione?
6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione has a molecular weight of 699.76 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione is sourced from PubChem (CID 87969663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).