2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione

C18H26N2O3 — CID 67160346

IUPAC2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CCN(C)CC2)=C(C)C1=O
InChIInChI=1S/C18H26N2O3/c1-12-13(2)18(23)15(14(3)17(12)22)6-5-7-16(21)20-10-8-19(4)9-11-20/h5-11H2,1-4H3
InChIKeyHDVWCHPLJUPCBD-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.74
Rot. Bonds4

About 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 67160346) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID67160346
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CCN(C)CC2)=C(C)C1=O
InChIInChI=1S/C18H26N2O3/c1-12-13(2)18(23)15(14(3)17(12)22)6-5-7-16(21)20-10-8-19(4)9-11-20/h5-11H2,1-4H3
InChIKeyHDVWCHPLJUPCBD-UHFFFAOYSA-N
XLogP1.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione (CID 67160346) is 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC(=O)N2CCN(C)CC2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HDVWCHPLJUPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-13(2)18(23)15(14(3)17(12)22)6-5-7-16(21)20-10-8-19(4)9-11-20/h5-11H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67160346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).