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

C74H98F8N12O18+6 — CID 159159244

IUPAC2-[[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
SMILESCC[N+](O)(CCNc1ccc(NCC[N+](O)(CC)CC(F)F)c2c1C(=O)c1c(O)ccc(O)c1C2=O)CC(F)F.C[N+](C)(O)CCNc1ccc(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+](O)(CCF)CCF)ccc(NCC[N+](O)(CCF)CCF)c21
InChIInChI=1S/2C26H32F4N4O6.C22H28N4O6/c1-3-33(39,13-19(27)28)11-9-31-15-5-6-16(32-10-12-34(40,4-2)14-20(29)30)22-21(15)25(37)23-17(35)7-8-18(36)24(23)26(22)38;27-5-11-33(39,12-6-28)15-9-31-17-1-2-18(32-10-16-34(40,13-7-29)14-8-30)22-21(17)25(37)23-19(35)3-4-20(36)24(23)26(22)38;1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,19-20,39-40H,3-4,9-14H2,1-2H3,(H2-2,31,32,35,36,37,38);1-4,39-40H,5-16H2,(H2-2,31,32,35,36,37,38);5-8,31-32H,9-12H2,1-4H3,(H2-2,23,24,27,28,29,30)/p+6
InChIKeyNJZNIMMWWWHBON-UHFFFAOYSA-T
MW1595.65 g/mol
LogP8.29
Rot. Bonds38

About 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

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 (PubChem CID 159159244) has the molecular formula C74H98F8N12O18+6 and a molecular weight of 1595.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID159159244
Molecular FormulaC74H98F8N12O18+6
Molecular Weight1595.65 g/mol
Exact Mass1594.70
IUPAC Name2-[[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
SMILESCC[N+](O)(CCNc1ccc(NCC[N+](O)(CC)CC(F)F)c2c1C(=O)c1c(O)ccc(O)c1C2=O)CC(F)F.C[N+](C)(O)CCNc1ccc(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+](O)(CCF)CCF)ccc(NCC[N+](O)(CCF)CCF)c21
InChIInChI=1S/2C26H32F4N4O6.C22H28N4O6/c1-3-33(39,13-19(27)28)11-9-31-15-5-6-16(32-10-12-34(40,4-2)14-20(29)30)22-21(15)25(37)23-17(35)7-8-18(36)24(23)26(22)38;27-5-11-33(39,12-6-28)15-9-31-17-1-2-18(32-10-16-34(40,13-7-29)14-8-30)22-21(17)25(37)23-19(35)3-4-20(36)24(23)26(22)38;1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,19-20,39-40H,3-4,9-14H2,1-2H3,(H2-2,31,32,35,36,37,38);1-4,39-40H,5-16H2,(H2-2,31,32,35,36,37,38);5-8,31-32H,9-12H2,1-4H3,(H2-2,23,24,27,28,29,30)/p+6
InChIKeyNJZNIMMWWWHBON-UHFFFAOYSA-T
XLogP8.29
TPSA417.36 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001595.65
LogP ≤ 58.29
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
CID 11719962
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-(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
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium
CID 162014117
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-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione
CID 139659363
1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
CID 102267424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[N+](O)(CCNc1ccc(NCC[N+](O)(CC)CC(F)F)c2c1C(=O)c1c(O)ccc(O)c1C2=O)CC(F)F.C[N+](C)(O)CCNc1ccc(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+](O)(CCF)CCF)ccc(NCC[N+](O)(CCF)CCF)c21.
What is the InChIKey of 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?
The InChIKey is NJZNIMMWWWHBON-UHFFFAOYSA-T. The full InChI is InChI=1S/2C26H32F4N4O6.C22H28N4O6/c1-3-33(39,13-19(27)28)11-9-31-15-5-6-16(32-10-12-34(40,4-2)14-20(29)30)22-21(15)25(37)23-17(35)7-8-18(36)24(23)26(22)38;27-5-11-33(39,12-6-28)15-9-31-17-1-2-18(32-10-16-34(40,13-7-29)14-8-30)22-21(17)25(37)23-19(35)3-4-20(36)24(23)26(22)38;1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,19-20,39-40H,3-4,9-14H2,1-2H3,(H2-2,31,32,35,36,37,38);1-4,39-40H,5-16H2,(H2-2,31,32,35,36,37,38);5-8,31-32H,9-12H2,1-4H3,(H2-2,23,24,27,28,29,30)/p+6.
What are the key properties of 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?
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 has a molecular weight of 1595.65 g/mol, XLogP of 8.29, 38 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159159244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).