[5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate

C28H36N4O8 — CID 66558433

IUPAC[5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate
SMILESCC(=O)OCOc1ccc(NCCN(C)C)c2c1C(=O)c1c(NCCN(C)C)ccc(OCOC(C)=O)c1C2=O
InChIInChI=1S/C28H36N4O8/c1-17(33)37-15-39-21-9-7-19(29-11-13-31(3)4)23-25(21)27(35)24-20(30-12-14-32(5)6)8-10-22(26(24)28(23)36)40-16-38-18(2)34/h7-10,29-30H,11-16H2,1-6H3
InChIKeyXCIKLUVWRPNHTA-UHFFFAOYSA-N
MW556.62 g/mol
LogP2.21
Rot. Bonds14

About [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate

[5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate (PubChem CID 66558433) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate.

Molecular Properties

Compound Name[5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate
PubChem CID66558433
Molecular FormulaC28H36N4O8
Molecular Weight556.62 g/mol
Exact Mass556.25
IUPAC Name[5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate
SMILESCC(=O)OCOc1ccc(NCCN(C)C)c2c1C(=O)c1c(NCCN(C)C)ccc(OCOC(C)=O)c1C2=O
InChIInChI=1S/C28H36N4O8/c1-17(33)37-15-39-21-9-7-19(29-11-13-31(3)4)23-25(21)27(35)24-20(30-12-14-32(5)6)8-10-22(26(24)28(23)36)40-16-38-18(2)34/h7-10,29-30H,11-16H2,1-6H3
InChIKeyXCIKLUVWRPNHTA-UHFFFAOYSA-N
XLogP2.21
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255
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-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 90135956
[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
N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide
CID 88981129
[3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate
CID 21252423
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
CID 23355600
4-[[2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethylazaniumyl]methyl]-N-hydroxybenzeneamine oxide;hydrochloride
CID 21143616
N-[2-[(4-methoxy-9,10-dioxoanthracen-1-yl)amino]ethyl]acetamide
CID 13380581
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
1-N-[2-(dimethylamino)ethyl]-2-iodobenzene-1,4-diamine
CID 66095990

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate?
The IUPAC name of [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate (CID 66558433) is [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate.
What is the SMILES notation for [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate?
The canonical SMILES for [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate is CC(=O)OCOc1ccc(NCCN(C)C)c2c1C(=O)c1c(NCCN(C)C)ccc(OCOC(C)=O)c1C2=O.
What is the InChIKey of [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate?
The InChIKey is XCIKLUVWRPNHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-17(33)37-15-39-21-9-7-19(29-11-13-31(3)4)23-25(21)27(35)24-20(30-12-14-32(5)6)8-10-22(26(24)28(23)36)40-16-38-18(2)34/h7-10,29-30H,11-16H2,1-6H3.
What are the key properties of [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate?
[5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate has a molecular weight of 556.62 g/mol, XLogP of 2.21, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethoxy)-4,8-bis[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]oxymethyl acetate is sourced from PubChem (CID 66558433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).