2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride

C22H29ClN4O6 — CID 11719962

IUPAC2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
SMILESC[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O.Cl
InChIInChI=1S/C22H28N4O6.ClH/c1-25(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;/h5-8,23-24,27-28H,9-12H2,1-4H3;1H
InChIKeySBQJJTIFFCITID-UHFFFAOYSA-N
MW480.95 g/mol
LogP2.27
Rot. Bonds8

About 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride

2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride (PubChem CID 11719962) has the molecular formula C22H29ClN4O6 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride.

Molecular Properties

Compound Name2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
PubChem CID11719962
Molecular FormulaC22H29ClN4O6
Molecular Weight480.95 g/mol
Exact Mass480.18
IUPAC Name2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
SMILESC[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O.Cl
InChIInChI=1S/C22H28N4O6.ClH/c1-25(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;/h5-8,23-24,27-28H,9-12H2,1-4H3;1H
InChIKeySBQJJTIFFCITID-UHFFFAOYSA-N
XLogP2.27
TPSA144.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.27
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'}

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Related Compounds

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
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
4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride
CID 21143616
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
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
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
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
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 143270488

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride?
The IUPAC name of 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride (CID 11719962) is 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride.
What is the SMILES notation for 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride?
The canonical SMILES for 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride is C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O.Cl.
What is the InChIKey of 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride?
The InChIKey is SBQJJTIFFCITID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6.ClH/c1-25(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;/h5-8,23-24,27-28H,9-12H2,1-4H3;1H.
What are the key properties of 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride?
2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride has a molecular weight of 480.95 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride is sourced from PubChem (CID 11719962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).