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

C22H26N2O2 — CID 3766139

IUPAC1,4-bis(butylamino)anthracene-9,10-dione
SMILESCCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3
InChIKeyOCQDPIXQTSYZJL-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.89
Rot. Bonds8

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

1,4-bis(butylamino)anthracene-9,10-dione (PubChem CID 3766139) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1,4-bis(butylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(butylamino)anthracene-9,10-dione
PubChem CID3766139
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1,4-bis(butylamino)anthracene-9,10-dione
SMILESCCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3
InChIKeyOCQDPIXQTSYZJL-UHFFFAOYSA-N
XLogP4.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(butylamino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(butylamino)anthracene-9,10-dione (CID 3766139) is 1,4-bis(butylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(butylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(butylamino)anthracene-9,10-dione is CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis(butylamino)anthracene-9,10-dione?
The InChIKey is OCQDPIXQTSYZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3.
What are the key properties of 1,4-bis(butylamino)anthracene-9,10-dione?
1,4-bis(butylamino)anthracene-9,10-dione has a molecular weight of 350.46 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(butylamino)anthracene-9,10-dione is sourced from PubChem (CID 3766139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).