1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine

C17H28N2 — CID 123344536

IUPAC1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine
SMILES[H]/N=C(C1=CCC=CCCC1)\C(=N\[H])C(C)C(C)CCC
InChIInChI=1S/C17H28N2/c1-4-10-13(2)14(3)16(18)17(19)15-11-8-6-5-7-9-12-15/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3/b6-5?,15-11?,18-16+,19-17-
InChIKeyAMILIZFIHVANHM-QXKDHANSSA-N
MW260.42 g/mol
LogP5.15
Rot. Bonds6

About 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine

1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine (PubChem CID 123344536) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine.

Molecular Properties

Compound Name1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine
PubChem CID123344536
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine
SMILES[H]/N=C(C1=CCC=CCCC1)\C(=N\[H])C(C)C(C)CCC
InChIInChI=1S/C17H28N2/c1-4-10-13(2)14(3)16(18)17(19)15-11-8-6-5-7-9-12-15/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3/b6-5?,15-11?,18-16+,19-17-
InChIKeyAMILIZFIHVANHM-QXKDHANSSA-N
XLogP5.15
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine?
The IUPAC name of 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine (CID 123344536) is 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine.
What is the SMILES notation for 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine?
The canonical SMILES for 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine is [H]/N=C(C1=CCC=CCCC1)\C(=N\[H])C(C)C(C)CCC.
What is the InChIKey of 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine?
The InChIKey is AMILIZFIHVANHM-QXKDHANSSA-N. The full InChI is InChI=1S/C17H28N2/c1-4-10-13(2)14(3)16(18)17(19)15-11-8-6-5-7-9-12-15/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3/b6-5?,15-11?,18-16+,19-17-.
What are the key properties of 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine?
1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine has a molecular weight of 260.42 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloocta-1,4-dien-1-yl-3,4-dimethylheptane-1,2-diimine is sourced from PubChem (CID 123344536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).