1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione

C22H26N2O8 — CID 102267424

IUPAC1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
SMILESCOCC(O)CNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC(O)COC)c1C2=O
InChIInChI=1S/C22H26N2O8/c1-31-9-11(25)7-23-13-3-5-15(27)19-17(13)21(29)20-16(28)6-4-14(18(20)22(19)30)24-8-12(26)10-32-2/h3-6,11-12,23-28H,7-10H2,1-2H3
InChIKeyMZTRTHMHMWCKSG-UHFFFAOYSA-N
MW446.46 g/mol
LogP0.71
Rot. Bonds10

About 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione

1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione (PubChem CID 102267424) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
PubChem CID102267424
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
SMILESCOCC(O)CNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC(O)COC)c1C2=O
InChIInChI=1S/C22H26N2O8/c1-31-9-11(25)7-23-13-3-5-15(27)19-17(13)21(29)20-16(28)6-4-14(18(20)22(19)30)24-8-12(26)10-32-2/h3-6,11-12,23-28H,7-10H2,1-2H3
InChIKeyMZTRTHMHMWCKSG-UHFFFAOYSA-N
XLogP0.71
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 50.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1-(5-bromo-2-methoxyanilino)-3-methoxypropan-2-ol
CID 63929656
1-(2-chloroanilino)-3-methoxypropan-2-ol
CID 63929228
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1-(4-fluoro-2-methoxyanilino)-3-methoxypropan-2-ol
CID 63929657
1-(2-amino-4-iodoanilino)-3-methoxypropan-2-ol
CID 66080338
2-[[4,8-dihydroxy-9,10-dioxo-5-(2-prop-2-enoyloxyethylamino)anthracen-1-yl]amino]ethyl prop-2-enoate
CID 54442571
(2R)-1-methoxy-3-(4-methylanilino)propan-2-ol
CID 1078645
1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione
CID 88725997
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255
2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
CID 11719962

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione?
The IUPAC name of 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione (CID 102267424) is 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione?
The canonical SMILES for 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione is COCC(O)CNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC(O)COC)c1C2=O.
What is the InChIKey of 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione?
The InChIKey is MZTRTHMHMWCKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-31-9-11(25)7-23-13-3-5-15(27)19-17(13)21(29)20-16(28)6-4-14(18(20)22(19)30)24-8-12(26)10-32-2/h3-6,11-12,23-28H,7-10H2,1-2H3.
What are the key properties of 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione?
1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione has a molecular weight of 446.46 g/mol, XLogP of 0.71, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione is sourced from PubChem (CID 102267424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).