1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide

C19H23N5O6 — CID 25020451

IUPAC1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide
SMILESC[N+](C)([O-])CNc1ccc(NC[N+](C)(C)[O-])c2c1C(=O)c1c(O)c[nH]c(=O)c1C2=O
InChIInChI=1S/C19H23N5O6/c1-23(2,29)8-21-10-5-6-11(22-9-24(3,4)30)14-13(10)17(26)15-12(25)7-20-19(28)16(15)18(14)27/h5-7,21-22,25H,8-9H2,1-4H3,(H,20,28)
InChIKeyZPPXYOKVSIQUSH-UHFFFAOYSA-N
MW417.42 g/mol
LogP0.74
Rot. Bonds6

About 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide

1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide (PubChem CID 25020451) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide.

Molecular Properties

Compound Name1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide
PubChem CID25020451
Molecular FormulaC19H23N5O6
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide
SMILESC[N+](C)([O-])CNc1ccc(NC[N+](C)(C)[O-])c2c1C(=O)c1c(O)c[nH]c(=O)c1C2=O
InChIInChI=1S/C19H23N5O6/c1-23(2,29)8-21-10-5-6-11(22-9-24(3,4)30)14-13(10)17(26)15-12(25)7-20-19(28)16(15)18(14)27/h5-7,21-22,25H,8-9H2,1-4H3,(H,20,28)
InChIKeyZPPXYOKVSIQUSH-UHFFFAOYSA-N
XLogP0.74
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide with MolForge

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Related Compounds

2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
CID 11719962
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
N-[2-[[5,8-dihydroxy-4-[2-[methyl-oxido-(2,2,2-trifluoroethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-2,2,2-trifluoro-N-methylethanamine oxide
CID 11621192
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323
4-[[4-[[4-[dimethyl(oxido)azaniumyl]oxolan-3-yl]amino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethyloxolan-3-amine oxide
CID 11685139
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride
CID 71431363
1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
CID 102267424
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
CID 58070739
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690

Frequently Asked Questions

What is the IUPAC name of 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide?
The IUPAC name of 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide (CID 25020451) is 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide.
What is the SMILES notation for 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide?
The canonical SMILES for 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide is C[N+](C)([O-])CNc1ccc(NC[N+](C)(C)[O-])c2c1C(=O)c1c(O)c[nH]c(=O)c1C2=O.
What is the InChIKey of 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide?
The InChIKey is ZPPXYOKVSIQUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-23(2,29)8-21-10-5-6-11(22-9-24(3,4)30)14-13(10)17(26)15-12(25)7-20-19(28)16(15)18(14)27/h5-7,21-22,25H,8-9H2,1-4H3,(H,20,28).
What are the key properties of 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide?
1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide has a molecular weight of 417.42 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-[[dimethyl(oxido)azaniumyl]methylamino]-4-hydroxy-1,5,10-trioxo-2H-benzo[g]isoquinolin-6-yl]amino]-N,N-dimethylmethanamine oxide is sourced from PubChem (CID 25020451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).