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

C24H26F6N4O6 — CID 11621192

IUPACN-[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
SMILESC[N+]([O-])(CCNc1ccc(NCC[N+](C)([O-])CC(F)(F)F)c2c1C(=O)c1c(O)ccc(O)c1C2=O)CC(F)(F)F
InChIInChI=1S/C24H26F6N4O6/c1-33(39,11-23(25,26)27)9-7-31-13-3-4-14(32-8-10-34(2,40)12-24(28,29)30)18-17(13)21(37)19-15(35)5-6-16(36)20(19)22(18)38/h3-6,31-32,35-36H,7-12H2,1-2H3
InChIKeyIANLYZAYMBMXLH-UHFFFAOYSA-N
MW580.48 g/mol
LogP3.71
Rot. Bonds10

About 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

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 (PubChem CID 11621192) has the molecular formula C24H26F6N4O6 and a molecular weight of 580.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID11621192
Molecular FormulaC24H26F6N4O6
Molecular Weight580.48 g/mol
Exact Mass580.18
IUPAC NameN-[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
SMILESC[N+]([O-])(CCNc1ccc(NCC[N+](C)([O-])CC(F)(F)F)c2c1C(=O)c1c(O)ccc(O)c1C2=O)CC(F)(F)F
InChIInChI=1S/C24H26F6N4O6/c1-33(39,11-23(25,26)27)9-7-31-13-3-4-14(32-8-10-34(2,40)12-24(28,29)30)18-17(13)21(37)19-15(35)5-6-16(36)20(19)22(18)38/h3-6,31-32,35-36H,7-12H2,1-2H3
InChIKeyIANLYZAYMBMXLH-UHFFFAOYSA-N
XLogP3.71
TPSA144.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.48
LogP ≤ 53.71
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 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
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
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-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255
2-[[4-[2-[bis(2-fluoroethyl)-hydroxyazaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-bis(2-fluoroethyl)-hydroxyazanium;2,2-difluoroethyl-[2-[[4-[2-(2,2-difluoroethyl-ethyl-hydroxyazaniumyl)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-ethyl-hydroxyazanium;2-[[5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium
CID 159159244
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride
CID 21143616
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[N+]([O-])(CCNc1ccc(NCC[N+](C)([O-])CC(F)(F)F)c2c1C(=O)c1c(O)ccc(O)c1C2=O)CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IANLYZAYMBMXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N4O6/c1-33(39,11-23(25,26)27)9-7-31-13-3-4-14(32-8-10-34(2,40)12-24(28,29)30)18-17(13)21(37)19-15(35)5-6-16(36)20(19)22(18)38/h3-6,31-32,35-36H,7-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 580.48 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11621192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).