(5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide

C23H36N2OS — CID 11668227

IUPAC(5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide
SMILESCC(C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN=C=S
InChIInChI=1S/C23H36N2OS/c1-22(2)25-23(26)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-21-27/h4-7,10-13,22H,3,8-9,14-20H2,1-2H3,(H,25,26)/b6-4-,7-5-,12-10-,13-11-
InChIKeyJPDJMZUWRNMXER-XBOCNYGYSA-N
MW388.62 g/mol
LogP6.35
Rot. Bonds16

About (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide (PubChem CID 11668227) has the molecular formula C23H36N2OS and a molecular weight of 388.62 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide
PubChem CID11668227
Molecular FormulaC23H36N2OS
Molecular Weight388.62 g/mol
Exact Mass388.25
IUPAC Name(5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide
SMILESCC(C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN=C=S
InChIInChI=1S/C23H36N2OS/c1-22(2)25-23(26)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-21-27/h4-7,10-13,22H,3,8-9,14-20H2,1-2H3,(H,25,26)/b6-4-,7-5-,12-10-,13-11-
InChIKeyJPDJMZUWRNMXER-XBOCNYGYSA-N
XLogP6.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide with MolForge

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Related Compounds

(5E,8E,11E,14E,17E)-N-(1-hydroxypropan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 171042572
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
N,N'-di(propan-2-yl)decanediamide
CID 58997511
7-[(1R,2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]-N-propan-2-ylhept-5-enamide
CID 67657111
2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
CID 122452849
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-phenylicosa-5,8,11,14-tetraenamide
CID 44563679
6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
CID 169290786
3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
(E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide
CID 102116531
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-16-phenylhexadeca-5,8,11,14-tetraenamide
CID 44563658
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
4-oxo-N-propan-2-ylbutanamide
CID 87543114

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide?
The IUPAC name of (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide (CID 11668227) is (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide is CC(C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN=C=S.
What is the InChIKey of (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide?
The InChIKey is JPDJMZUWRNMXER-XBOCNYGYSA-N. The full InChI is InChI=1S/C23H36N2OS/c1-22(2)25-23(26)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-21-27/h4-7,10-13,22H,3,8-9,14-20H2,1-2H3,(H,25,26)/b6-4-,7-5-,12-10-,13-11-.
What are the key properties of (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide?
(5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide has a molecular weight of 388.62 g/mol, XLogP of 6.35, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-19-isothiocyanato-N-propan-2-ylnonadeca-5,8,11,14-tetraenamide is sourced from PubChem (CID 11668227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).