1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione

C18H34N4O2 — CID 56804191

IUPAC1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione
SMILESCC1CN(C)CCN1C(=O)CCCCC(=O)N1CCN(C)CC1C
InChIInChI=1S/C18H34N4O2/c1-15-13-19(3)9-11-21(15)17(23)7-5-6-8-18(24)22-12-10-20(4)14-16(22)2/h15-16H,5-14H2,1-4H3
InChIKeyBITFGGYELRZCOU-UHFFFAOYSA-N
MW338.50 g/mol
LogP0.87
Rot. Bonds5

About 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione

1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione (PubChem CID 56804191) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione
PubChem CID56804191
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Name1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione
SMILESCC1CN(C)CCN1C(=O)CCCCC(=O)N1CCN(C)CC1C
InChIInChI=1S/C18H34N4O2/c1-15-13-19(3)9-11-21(15)17(23)7-5-6-8-18(24)22-12-10-20(4)14-16(22)2/h15-16H,5-14H2,1-4H3
InChIKeyBITFGGYELRZCOU-UHFFFAOYSA-N
XLogP0.87
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione (CID 56804191) is 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione is CC1CN(C)CCN1C(=O)CCCCC(=O)N1CCN(C)CC1C.
What is the InChIKey of 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione?
The InChIKey is BITFGGYELRZCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-15-13-19(3)9-11-21(15)17(23)7-5-6-8-18(24)22-12-10-20(4)14-16(22)2/h15-16H,5-14H2,1-4H3.
What are the key properties of 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione?
1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione has a molecular weight of 338.50 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2,4-dimethylpiperazin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 56804191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).