[3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate

C28H32Br2N2O6 — CID 21252423

IUPAC[3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate
SMILESCC(=O)OCC(C)(C)CNc1ccc(Br)c2c1C(=O)c1c(Br)ccc(NCC(C)(C)COC(C)=O)c1C2=O
InChIInChI=1S/C28H32Br2N2O6/c1-15(33)37-13-27(3,4)11-31-19-9-7-17(29)21-23(19)25(35)22-18(30)8-10-20(24(22)26(21)36)32-12-28(5,6)14-38-16(2)34/h7-10,31-32H,11-14H2,1-6H3
InChIKeyQEEJJQAYNBHVCF-UHFFFAOYSA-N
MW652.38 g/mol
LogP5.99
Rot. Bonds10

About [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate

[3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate (PubChem CID 21252423) has the molecular formula C28H32Br2N2O6 and a molecular weight of 652.38 g/mol. Its IUPAC name is [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate
PubChem CID21252423
Molecular FormulaC28H32Br2N2O6
Molecular Weight652.38 g/mol
Exact Mass650.06
IUPAC Name[3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate
SMILESCC(=O)OCC(C)(C)CNc1ccc(Br)c2c1C(=O)c1c(Br)ccc(NCC(C)(C)COC(C)=O)c1C2=O
InChIInChI=1S/C28H32Br2N2O6/c1-15(33)37-13-27(3,4)11-31-19-9-7-17(29)21-23(19)25(35)22-18(30)8-10-20(24(22)26(21)36)32-12-28(5,6)14-38-16(2)34/h7-10,31-32H,11-14H2,1-6H3
InChIKeyQEEJJQAYNBHVCF-UHFFFAOYSA-N
XLogP5.99
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.38
LogP ≤ 55.99
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate (CID 21252423) is [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate is CC(=O)OCC(C)(C)CNc1ccc(Br)c2c1C(=O)c1c(Br)ccc(NCC(C)(C)COC(C)=O)c1C2=O.
What is the InChIKey of [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate?
The InChIKey is QEEJJQAYNBHVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Br2N2O6/c1-15(33)37-13-27(3,4)11-31-19-9-7-17(29)21-23(19)25(35)22-18(30)8-10-20(24(22)26(21)36)32-12-28(5,6)14-38-16(2)34/h7-10,31-32H,11-14H2,1-6H3.
What are the key properties of [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate?
[3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate has a molecular weight of 652.38 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[(3-acetyloxy-2,2-dimethylpropyl)amino]-4,8-dibromo-9,10-dioxoanthracen-1-yl]amino]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 21252423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).