1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione

C26H32N4O2 — CID 11133817

IUPAC1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione
SMILESCc1ccc(C)c2c1C(=O)c1c(N3CCN(C)CC3)ccc(N3CCN(C)CC3)c1C2=O
InChIInChI=1S/C26H32N4O2/c1-17-5-6-18(2)22-21(17)25(31)23-19(29-13-9-27(3)10-14-29)7-8-20(24(23)26(22)32)30-15-11-28(4)12-16-30/h5-8H,9-16H2,1-4H3
InChIKeyKQNABQSMOSWRPM-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.58
Rot. Bonds2

About 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione

1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione (PubChem CID 11133817) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione
PubChem CID11133817
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione
SMILESCc1ccc(C)c2c1C(=O)c1c(N3CCN(C)CC3)ccc(N3CCN(C)CC3)c1C2=O
InChIInChI=1S/C26H32N4O2/c1-17-5-6-18(2)22-21(17)25(31)23-19(29-13-9-27(3)10-14-29)7-8-20(24(23)26(22)32)30-15-11-28(4)12-16-30/h5-8H,9-16H2,1-4H3
InChIKeyKQNABQSMOSWRPM-UHFFFAOYSA-N
XLogP2.58
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The IUPAC name of 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione (CID 11133817) is 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione.
What is the SMILES notation for 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The canonical SMILES for 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione is Cc1ccc(C)c2c1C(=O)c1c(N3CCN(C)CC3)ccc(N3CCN(C)CC3)c1C2=O.
What is the InChIKey of 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The InChIKey is KQNABQSMOSWRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17-5-6-18(2)22-21(17)25(31)23-19(29-13-9-27(3)10-14-29)7-8-20(24(23)26(22)32)30-15-11-28(4)12-16-30/h5-8H,9-16H2,1-4H3.
What are the key properties of 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione?
1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione has a molecular weight of 432.57 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione is sourced from PubChem (CID 11133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).