heptane-3,5-diimine

C7H14N2 — CID 142023911

IUPACheptane-3,5-diimine
SMILES[H]/N=C(\CC)C/C(CC)=N/[H]
InChIInChI=1S/C7H14N2/c1-3-6(8)5-7(9)4-2/h8-9H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyGSJMBLOVRLLLFI-CDJQDVQCSA-N
MW126.20 g/mol
LogP2.24
Rot. Bonds4

About heptane-3,5-diimine

heptane-3,5-diimine (PubChem CID 142023911) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is heptane-3,5-diimine.

Molecular Properties

Compound Nameheptane-3,5-diimine
PubChem CID142023911
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Nameheptane-3,5-diimine
SMILES[H]/N=C(\CC)C/C(CC)=N/[H]
InChIInChI=1S/C7H14N2/c1-3-6(8)5-7(9)4-2/h8-9H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyGSJMBLOVRLLLFI-CDJQDVQCSA-N
XLogP2.24
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptane-3,5-diimine?
The IUPAC name of heptane-3,5-diimine (CID 142023911) is heptane-3,5-diimine.
What is the SMILES notation for heptane-3,5-diimine?
The canonical SMILES for heptane-3,5-diimine is [H]/N=C(\CC)C/C(CC)=N/[H].
What is the InChIKey of heptane-3,5-diimine?
The InChIKey is GSJMBLOVRLLLFI-CDJQDVQCSA-N. The full InChI is InChI=1S/C7H14N2/c1-3-6(8)5-7(9)4-2/h8-9H,3-5H2,1-2H3/b8-6+,9-7+.
What are the key properties of heptane-3,5-diimine?
heptane-3,5-diimine has a molecular weight of 126.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-3,5-diimine is sourced from PubChem (CID 142023911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).