1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione

C22H28N4O4 — CID 73296255

IUPAC1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
SMILES[2H]C([2H])([2H])N(CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C2=O)C([2H])([2H])[2H]
InChIInChI=1S/C22H28N4O4/c1-25(2)11-9-23-13-5-7-15(27)19-17(13)21(29)20-16(28)8-6-14(18(20)22(19)30)24-10-12-26(3)4/h5-8,23-24,27-28H,9-12H2,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyWPCPGQDHWVUSRS-MGKWXGLJSA-N
MW424.56 g/mol
LogP1.82
Rot. Bonds12

About 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione

1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione (PubChem CID 73296255) has the molecular formula C22H28N4O4 and a molecular weight of 424.56 g/mol. Its IUPAC name is 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
PubChem CID73296255
Molecular FormulaC22H28N4O4
Molecular Weight424.56 g/mol
Exact Mass424.29
IUPAC Name1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
SMILES[2H]C([2H])([2H])N(CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C2=O)C([2H])([2H])[2H]
InChIInChI=1S/C22H28N4O4/c1-25(2)11-9-23-13-5-7-15(27)19-17(13)21(29)20-16(28)8-6-14(18(20)22(19)30)24-10-12-26(3)4/h5-8,23-24,27-28H,9-12H2,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyWPCPGQDHWVUSRS-MGKWXGLJSA-N
XLogP1.82
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione (CID 73296255) is 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione is [2H]C([2H])([2H])N(CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C2=O)C([2H])([2H])[2H].
What is the InChIKey of 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione?
The InChIKey is WPCPGQDHWVUSRS-MGKWXGLJSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-25(2)11-9-23-13-5-7-15(27)19-17(13)21(29)20-16(28)8-6-14(18(20)22(19)30)24-10-12-26(3)4/h5-8,23-24,27-28H,9-12H2,1-4H3/i1D3,2D3,3D3,4D3.
What are the key properties of 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione?
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione has a molecular weight of 424.56 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 73296255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).