1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione

C15H20N4O2 — CID 14040383

IUPAC1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione
SMILESCn1ccnc1C(=O)CCCCCC(=O)c1nccn1C
InChIInChI=1S/C15H20N4O2/c1-18-10-8-16-14(18)12(20)6-4-3-5-7-13(21)15-17-9-11-19(15)2/h8-11H,3-7H2,1-2H3
InChIKeyVTJUNSKJULQSOD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.17
Rot. Bonds8

About 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione

1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione (PubChem CID 14040383) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione.

Molecular Properties

Compound Name1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione
PubChem CID14040383
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione
SMILESCn1ccnc1C(=O)CCCCCC(=O)c1nccn1C
InChIInChI=1S/C15H20N4O2/c1-18-10-8-16-14(18)12(20)6-4-3-5-7-13(21)15-17-9-11-19(15)2/h8-11H,3-7H2,1-2H3
InChIKeyVTJUNSKJULQSOD-UHFFFAOYSA-N
XLogP2.17
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(1-methylimidazol-2-yl)heptane-1,7-dione?
The IUPAC name of 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione (CID 14040383) is 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione.
What is the SMILES notation for 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione?
The canonical SMILES for 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione is Cn1ccnc1C(=O)CCCCCC(=O)c1nccn1C.
What is the InChIKey of 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione?
The InChIKey is VTJUNSKJULQSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-18-10-8-16-14(18)12(20)6-4-3-5-7-13(21)15-17-9-11-19(15)2/h8-11H,3-7H2,1-2H3.
What are the key properties of 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione?
1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione has a molecular weight of 288.35 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(1-methylimidazol-2-yl)heptane-1,7-dione is sourced from PubChem (CID 14040383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).