(4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine

C19H28N2S — CID 118228833

IUPAC(4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine
SMILESC=C(/C=C\C(=C)/C(C)=N/C=C(\CC)CCCCCC)N=C=S
InChIInChI=1S/C19H28N2S/c1-6-8-9-10-11-19(7-2)14-20-18(5)16(3)12-13-17(4)21-15-22/h12-14H,3-4,6-11H2,1-2,5H3/b13-12-,19-14+,20-18+
InChIKeyPRCMOZOTYSPXMK-WCJIIPQWSA-N
MW316.51 g/mol
LogP6.44
Rot. Bonds11

About (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine

(4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine (PubChem CID 118228833) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine
PubChem CID118228833
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC Name(4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine
SMILESC=C(/C=C\C(=C)/C(C)=N/C=C(\CC)CCCCCC)N=C=S
InChIInChI=1S/C19H28N2S/c1-6-8-9-10-11-19(7-2)14-20-18(5)16(3)12-13-17(4)21-15-22/h12-14H,3-4,6-11H2,1-2,5H3/b13-12-,19-14+,20-18+
InChIKeyPRCMOZOTYSPXMK-WCJIIPQWSA-N
XLogP6.44
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine?
The IUPAC name of (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine (CID 118228833) is (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine.
What is the SMILES notation for (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine?
The canonical SMILES for (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine is C=C(/C=C\C(=C)/C(C)=N/C=C(\CC)CCCCCC)N=C=S.
What is the InChIKey of (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine?
The InChIKey is PRCMOZOTYSPXMK-WCJIIPQWSA-N. The full InChI is InChI=1S/C19H28N2S/c1-6-8-9-10-11-19(7-2)14-20-18(5)16(3)12-13-17(4)21-15-22/h12-14H,3-4,6-11H2,1-2,5H3/b13-12-,19-14+,20-18+.
What are the key properties of (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine?
(4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine has a molecular weight of 316.51 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[(E)-2-ethyloct-1-enyl]-6-isothiocyanato-3-methylidenehepta-4,6-dien-2-imine is sourced from PubChem (CID 118228833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).