1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione

C24H32N4O4 — CID 122197323

IUPAC1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
SMILESCC(CNc1ccc(NCC(C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C
InChIInChI=1S/C24H32N4O4/c1-13(27(3)4)11-25-15-7-8-16(26-12-14(2)28(5)6)20-19(15)23(31)21-17(29)9-10-18(30)22(21)24(20)32/h7-10,13-14,25-26,29-30H,11-12H2,1-6H3
InChIKeyXFVGKHFBPDRDCH-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.60
Rot. Bonds8

About 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione

1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 122197323) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
PubChem CID122197323
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
SMILESCC(CNc1ccc(NCC(C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C
InChIInChI=1S/C24H32N4O4/c1-13(27(3)4)11-25-15-7-8-16(26-12-14(2)28(5)6)20-19(15)23(31)21-17(29)9-10-18(30)22(21)24(20)32/h7-10,13-14,25-26,29-30H,11-12H2,1-6H3
InChIKeyXFVGKHFBPDRDCH-UHFFFAOYSA-N
XLogP2.60
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.60
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'}

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Related Compounds

1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
CID 102267424
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione
CID 10247608
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
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
2-(dimethylamino)-N-[5-[[2-(dimethylamino)acetyl]amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]acetamide
CID 70800134
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-propan-2-ylanthracene-9,10-dione
CID 139659342
2-[[4-[2-[dimethyl(oxido)azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-N,N-dimethylethanamine oxide;hydrochloride
CID 11719962
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
CID 58070739
1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione (CID 122197323) is 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione is CC(CNc1ccc(NCC(C)N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)N(C)C.
What is the InChIKey of 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is XFVGKHFBPDRDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-13(27(3)4)11-25-15-7-8-16(26-12-14(2)28(5)6)20-19(15)23(31)21-17(29)9-10-18(30)22(21)24(20)32/h7-10,13-14,25-26,29-30H,11-12H2,1-6H3.
What are the key properties of 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione?
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 440.54 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 122197323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).