1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione

C16H30N4O2 — CID 3455784

IUPAC1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione
SMILESCN1CCN(C(=O)CCCCC(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C16H30N4O2/c1-17-7-11-19(12-8-17)15(21)5-3-4-6-16(22)20-13-9-18(2)10-14-20/h3-14H2,1-2H3
InChIKeyMRLGTUJPFTUHOE-UHFFFAOYSA-N
MW310.44 g/mol
LogP0.09
Rot. Bonds5

About 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione

1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione (PubChem CID 3455784) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione
PubChem CID3455784
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Name1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione
SMILESCN1CCN(C(=O)CCCCC(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C16H30N4O2/c1-17-7-11-19(12-8-17)15(21)5-3-4-6-16(22)20-13-9-18(2)10-14-20/h3-14H2,1-2H3
InChIKeyMRLGTUJPFTUHOE-UHFFFAOYSA-N
XLogP0.09
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,10-Di(piperidin-1-yl)decane-1,10-dione
CID 226289
1,10-Bis(4-methylpiperazin-1-yl)decane-1,10-dione
CID 58174
Piperazine, 1,4-divaleryl-
CID 205870
Piperazine, 1,4-dihexanoyl-
CID 205871
Piperazine, 1,4-diheptanoyl-
CID 205872
1,4-Bis(1-oxododecyl)piperazine
CID 81108
1-[6-(2-Oxopiperidin-1-yl)hexyl]piperidin-2-one
CID 356673
1,9-Di(piperidin-1-yl)nonane-1,9-dione
CID 246818
1,6-Di(piperazin-1-yl)hexane-1,6-dione
CID 44293258
1,6-Bis(4,4-dimethylpiperazin-4-ium-1-yl)hexane-1,6-dione dibromide
CID 44293316
1-[(1,1-Dimethylpiperidin-1-ium-2-yl)methyl]piperidin-2-one
CID 44350004
1-[(1-Methylpiperidin-2-yl)methyl]piperidin-2-one
CID 44350061

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione (CID 3455784) is 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione is CN1CCN(C(=O)CCCCC(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione?
The InChIKey is MRLGTUJPFTUHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-17-7-11-19(12-8-17)15(21)5-3-4-6-16(22)20-13-9-18(2)10-14-20/h3-14H2,1-2H3.
What are the key properties of 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione?
1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione has a molecular weight of 310.44 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-methylpiperazin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 3455784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).