5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione

C22H28N2O2 — CID 58957725

IUPAC5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione
SMILESCCCCNc1ccc(NCCCC)c2c1C(=O)C1=CCCC=C1C2=O
InChIInChI=1S/C22H28N2O2/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/h9-12,23-24H,3-8,13-14H2,1-2H3
InChIKeyXGPBSTVNJXPRCD-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.14
Rot. Bonds8

About 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione

5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione (PubChem CID 58957725) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione
PubChem CID58957725
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione
SMILESCCCCNc1ccc(NCCCC)c2c1C(=O)C1=CCCC=C1C2=O
InChIInChI=1S/C22H28N2O2/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/h9-12,23-24H,3-8,13-14H2,1-2H3
InChIKeyXGPBSTVNJXPRCD-UHFFFAOYSA-N
XLogP5.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione?
The IUPAC name of 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione (CID 58957725) is 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione.
What is the SMILES notation for 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione?
The canonical SMILES for 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione is CCCCNc1ccc(NCCCC)c2c1C(=O)C1=CCCC=C1C2=O.
What is the InChIKey of 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione?
The InChIKey is XGPBSTVNJXPRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/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/h9-12,23-24H,3-8,13-14H2,1-2H3.
What are the key properties of 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione?
5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione has a molecular weight of 352.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(butylamino)-2,3-dihydroanthracene-9,10-dione is sourced from PubChem (CID 58957725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).