4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride

C29H37ClN5O6+ — CID 21143616

IUPAC4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride
SMILESCN(C)CCNc1ccc(NCC[N+](C)(C)Cc2ccc([NH+]([O-])O)cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O.Cl
InChIInChI=1S/C29H35N5O6.ClH/c1-32(2)15-13-30-20-9-10-21(25-24(20)28(37)26-22(35)11-12-23(36)27(26)29(25)38)31-14-16-34(3,4)17-18-5-7-19(8-6-18)33(39)40;/h5-12,33,39H,13-17H2,1-4H3,(H3-,30,31,35,36,37,38);1H/p+1
InChIKeyJOFBZYQDDBOJBW-UHFFFAOYSA-O
MW587.10 g/mol
LogP2.36
Rot. Bonds11

About 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride

4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride (PubChem CID 21143616) has the molecular formula C29H37ClN5O6+ and a molecular weight of 587.10 g/mol. Its IUPAC name is 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride.

Molecular Properties

Compound Name4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride
PubChem CID21143616
Molecular FormulaC29H37ClN5O6+
Molecular Weight587.10 g/mol
Exact Mass586.24
IUPAC Name4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride
SMILESCN(C)CCNc1ccc(NCC[N+](C)(C)Cc2ccc([NH+]([O-])O)cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O.Cl
InChIInChI=1S/C29H35N5O6.ClH/c1-32(2)15-13-30-20-9-10-21(25-24(20)28(37)26-22(35)11-12-23(36)27(26)29(25)38)31-14-16-34(3,4)17-18-5-7-19(8-6-18)33(39)40;/h5-12,33,39H,13-17H2,1-4H3,(H3-,30,31,35,36,37,38);1H/p+1
InChIKeyJOFBZYQDDBOJBW-UHFFFAOYSA-O
XLogP2.36
TPSA149.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

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
2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
CID 11719962
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 90135956
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-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 129189561
[1,6-diamino-6-[2-[2-[2-[2-[[5-[2-(dimethylamino)ethylamino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethoxy]ethoxy]ethoxy]ethylazaniumylidene]hexylidene]-[2-[2-[2-[2-[[5-[2-(dimethylamino)ethylamino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]azanium
CID 140664445
4-[2-(dimethylamino)ethylamino]-7-[2-(dimethylamino)ethyl-[2-(methylamino)ethyl]amino]-12,15-dihydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-dione
CID 143201540
[5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate
CID 66558433
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride?
The IUPAC name of 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride (CID 21143616) is 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride.
What is the SMILES notation for 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride?
The canonical SMILES for 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride is CN(C)CCNc1ccc(NCC[N+](C)(C)Cc2ccc([NH+]([O-])O)cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O.Cl.
What is the InChIKey of 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride?
The InChIKey is JOFBZYQDDBOJBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35N5O6.ClH/c1-32(2)15-13-30-20-9-10-21(25-24(20)28(37)26-22(35)11-12-23(36)27(26)29(25)38)31-14-16-34(3,4)17-18-5-7-19(8-6-18)33(39)40;/h5-12,33,39H,13-17H2,1-4H3,(H3-,30,31,35,36,37,38);1H/p+1.
What are the key properties of 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride?
4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride has a molecular weight of 587.10 g/mol, XLogP of 2.36, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride is sourced from PubChem (CID 21143616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).