ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane

C21H44N2 — CID 172566651

IUPACethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane
SMILESCC.CCC/C=C(CC)/C(=N/C)C(/C)=N/C.CCCCCCC
InChIInChI=1S/C12H22N2.C7H16.C2H6/c1-6-8-9-11(7-2)12(14-5)10(3)13-4;1-3-5-7-6-4-2;1-2/h9H,6-8H2,1-5H3;3-7H2,1-2H3;1-2H3/b11-9+,13-10+,14-12+;;
InChIKeyAWGVBJPVYNCTSO-SRNNVSJDSA-N
MW324.60 g/mol
LogP7.29
Rot. Bonds9

About ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane

ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane (PubChem CID 172566651) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane.

Molecular Properties

Compound Nameethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane
PubChem CID172566651
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Nameethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane
SMILESCC.CCC/C=C(CC)/C(=N/C)C(/C)=N/C.CCCCCCC
InChIInChI=1S/C12H22N2.C7H16.C2H6/c1-6-8-9-11(7-2)12(14-5)10(3)13-4;1-3-5-7-6-4-2;1-2/h9H,6-8H2,1-5H3;3-7H2,1-2H3;1-2H3/b11-9+,13-10+,14-12+;;
InChIKeyAWGVBJPVYNCTSO-SRNNVSJDSA-N
XLogP7.29
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane?
The IUPAC name of ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane (CID 172566651) is ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane.
What is the SMILES notation for ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane?
The canonical SMILES for ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane is CC.CCC/C=C(CC)/C(=N/C)C(/C)=N/C.CCCCCCC.
What is the InChIKey of ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane?
The InChIKey is AWGVBJPVYNCTSO-SRNNVSJDSA-N. The full InChI is InChI=1S/C12H22N2.C7H16.C2H6/c1-6-8-9-11(7-2)12(14-5)10(3)13-4;1-3-5-7-6-4-2;1-2/h9H,6-8H2,1-5H3;3-7H2,1-2H3;1-2H3/b11-9+,13-10+,14-12+;;.
What are the key properties of ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane?
ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane has a molecular weight of 324.60 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-ethyl-2-N,3-N-dimethyloct-4-ene-2,3-diimine;heptane is sourced from PubChem (CID 172566651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).