N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine

C17H25NS — CID 167041382

IUPACN-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine
SMILESC=C/C=C(\C=C(/C=C)CC(=C)CCN=C(C)C)SC
InChIInChI=1S/C17H25NS/c1-7-9-17(19-6)13-16(8-2)12-15(5)10-11-18-14(3)4/h7-9,13H,1-2,5,10-12H2,3-4,6H3/b16-13+,17-9+
InChIKeyHTKVFEYLNCZFMW-FQZYJJCDSA-N
MW275.46 g/mol
LogP5.35
Rot. Bonds9

About N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine

N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine (PubChem CID 167041382) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine
PubChem CID167041382
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine
SMILESC=C/C=C(\C=C(/C=C)CC(=C)CCN=C(C)C)SC
InChIInChI=1S/C17H25NS/c1-7-9-17(19-6)13-16(8-2)12-15(5)10-11-18-14(3)4/h7-9,13H,1-2,5,10-12H2,3-4,6H3/b16-13+,17-9+
InChIKeyHTKVFEYLNCZFMW-FQZYJJCDSA-N
XLogP5.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine?
The IUPAC name of N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine (CID 167041382) is N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine.
What is the SMILES notation for N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine?
The canonical SMILES for N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine is C=C/C=C(\C=C(/C=C)CC(=C)CCN=C(C)C)SC.
What is the InChIKey of N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine?
The InChIKey is HTKVFEYLNCZFMW-FQZYJJCDSA-N. The full InChI is InChI=1S/C17H25NS/c1-7-9-17(19-6)13-16(8-2)12-15(5)10-11-18-14(3)4/h7-9,13H,1-2,5,10-12H2,3-4,6H3/b16-13+,17-9+.
What are the key properties of N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine?
N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine has a molecular weight of 275.46 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,7E)-5-ethenyl-3-methylidene-7-methylsulfanyldeca-5,7,9-trienyl]propan-2-imine is sourced from PubChem (CID 167041382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).