[(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate

C28H45N5O — CID 146590051

IUPAC[(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate
SMILESCCCC=C/C(=C\C=C\O/C(CC/C=C/CCNc1ncc(CC)n1C)=N\C(C)=N\C)CCC
InChIInChI=1S/C28H45N5O/c1-7-10-13-18-25(17-8-2)19-16-22-34-27(32-24(4)29-5)20-14-11-12-15-21-30-28-31-23-26(9-3)33(28)6/h11-13,16,18-19,22-23H,7-10,14-15,17,20-21H2,1-6H3,(H,30,31)/b12-11+,18-13?,22-16+,25-19-,29-24+,32-27-
InChIKeyJQWQXCFMZDMMCD-COJCYMSVSA-N
MW467.70 g/mol
LogP7.18
Rot. Bonds15

About [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate

[(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate (PubChem CID 146590051) has the molecular formula C28H45N5O and a molecular weight of 467.70 g/mol. Its IUPAC name is [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate.

Molecular Properties

Compound Name[(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate
PubChem CID146590051
Molecular FormulaC28H45N5O
Molecular Weight467.70 g/mol
Exact Mass467.36
IUPAC Name[(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate
SMILESCCCC=C/C(=C\C=C\O/C(CC/C=C/CCNc1ncc(CC)n1C)=N\C(C)=N\C)CCC
InChIInChI=1S/C28H45N5O/c1-7-10-13-18-25(17-8-2)19-16-22-34-27(32-24(4)29-5)20-14-11-12-15-21-30-28-31-23-26(9-3)33(28)6/h11-13,16,18-19,22-23H,7-10,14-15,17,20-21H2,1-6H3,(H,30,31)/b12-11+,18-13?,22-16+,25-19-,29-24+,32-27-
InChIKeyJQWQXCFMZDMMCD-COJCYMSVSA-N
XLogP7.18
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate?
The IUPAC name of [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate (CID 146590051) is [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate.
What is the SMILES notation for [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate?
The canonical SMILES for [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate is CCCC=C/C(=C\C=C\O/C(CC/C=C/CCNc1ncc(CC)n1C)=N\C(C)=N\C)CCC.
What is the InChIKey of [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate?
The InChIKey is JQWQXCFMZDMMCD-COJCYMSVSA-N. The full InChI is InChI=1S/C28H45N5O/c1-7-10-13-18-25(17-8-2)19-16-22-34-27(32-24(4)29-5)20-14-11-12-15-21-30-28-31-23-26(9-3)33(28)6/h11-13,16,18-19,22-23H,7-10,14-15,17,20-21H2,1-6H3,(H,30,31)/b12-11+,18-13?,22-16+,25-19-,29-24+,32-27-.
What are the key properties of [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate?
[(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate has a molecular weight of 467.70 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-4-propylnona-1,3,5-trienyl] (E)-N-(C,N-dimethylcarbonimidoyl)-7-[(5-ethyl-1-methylimidazol-2-yl)amino]hept-4-enimidate is sourced from PubChem (CID 146590051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).