1,4-bis(1-aminoethylamino)anthracene-9,10-dione

C18H20N4O2 — CID 68952236

IUPAC1,4-bis(1-aminoethylamino)anthracene-9,10-dione
SMILESCC(N)Nc1ccc(NC(C)N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H20N4O2/c1-9(19)21-13-7-8-14(22-10(2)20)16-15(13)17(23)11-5-3-4-6-12(11)18(16)24/h3-10,21-22H,19-20H2,1-2H3
InChIKeyBRSSLUCNLSRFFL-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.90
Rot. Bonds4

About 1,4-bis(1-aminoethylamino)anthracene-9,10-dione

1,4-bis(1-aminoethylamino)anthracene-9,10-dione (PubChem CID 68952236) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1,4-bis(1-aminoethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(1-aminoethylamino)anthracene-9,10-dione
PubChem CID68952236
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1,4-bis(1-aminoethylamino)anthracene-9,10-dione
SMILESCC(N)Nc1ccc(NC(C)N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H20N4O2/c1-9(19)21-13-7-8-14(22-10(2)20)16-15(13)17(23)11-5-3-4-6-12(11)18(16)24/h3-10,21-22H,19-20H2,1-2H3
InChIKeyBRSSLUCNLSRFFL-UHFFFAOYSA-N
XLogP1.90
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-aminoethylamino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(1-aminoethylamino)anthracene-9,10-dione (CID 68952236) is 1,4-bis(1-aminoethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(1-aminoethylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(1-aminoethylamino)anthracene-9,10-dione is CC(N)Nc1ccc(NC(C)N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis(1-aminoethylamino)anthracene-9,10-dione?
The InChIKey is BRSSLUCNLSRFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-9(19)21-13-7-8-14(22-10(2)20)16-15(13)17(23)11-5-3-4-6-12(11)18(16)24/h3-10,21-22H,19-20H2,1-2H3.
What are the key properties of 1,4-bis(1-aminoethylamino)anthracene-9,10-dione?
1,4-bis(1-aminoethylamino)anthracene-9,10-dione has a molecular weight of 324.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-aminoethylamino)anthracene-9,10-dione is sourced from PubChem (CID 68952236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).