1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione

C17H32N4O2 — CID 19981256

IUPAC1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione
SMILESCN1CCN(C(=O)CCCCCC(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C17H32N4O2/c1-18-8-12-20(13-9-18)16(22)6-4-3-5-7-17(23)21-14-10-19(2)11-15-21/h3-15H2,1-2H3
InChIKeyOLLUKXATBCJWCH-UHFFFAOYSA-N
MW324.47 g/mol
LogP0.48
Rot. Bonds6

About 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione

1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione (PubChem CID 19981256) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione.

Molecular Properties

Compound Name1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione
PubChem CID19981256
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione
SMILESCN1CCN(C(=O)CCCCCC(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C17H32N4O2/c1-18-8-12-20(13-9-18)16(22)6-4-3-5-7-17(23)21-14-10-19(2)11-15-21/h3-15H2,1-2H3
InChIKeyOLLUKXATBCJWCH-UHFFFAOYSA-N
XLogP0.48
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione?
The IUPAC name of 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione (CID 19981256) is 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione.
What is the SMILES notation for 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione?
The canonical SMILES for 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione is CN1CCN(C(=O)CCCCCC(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione?
The InChIKey is OLLUKXATBCJWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-18-8-12-20(13-9-18)16(22)6-4-3-5-7-17(23)21-14-10-19(2)11-15-21/h3-15H2,1-2H3.
What are the key properties of 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione?
1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione has a molecular weight of 324.47 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-methylpiperazin-1-yl)heptane-1,7-dione is sourced from PubChem (CID 19981256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).