ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide

C25H47NO2S — CID 142513729

IUPACethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide
SMILESCC.CC.O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCS)NCCO
InChIInChI=1S/C21H35NO2S.2C2H6/c23-19-18-22-21(24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-25;2*1-2/h2-5,8-11,23,25H,1,6-7,12-20H2,(H,22,24);2*1-2H3/b4-2-,5-3-,10-8-,11-9-;;
InChIKeyGUTYZICVQRYFNN-ZZEYNTFJSA-N
MW425.72 g/mol
LogP6.81
Rot. Bonds16

About ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide

ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide (PubChem CID 142513729) has the molecular formula C25H47NO2S and a molecular weight of 425.72 g/mol. Its IUPAC name is ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide.

Molecular Properties

Compound Nameethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide
PubChem CID142513729
Molecular FormulaC25H47NO2S
Molecular Weight425.72 g/mol
Exact Mass425.33
IUPAC Nameethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide
SMILESCC.CC.O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCS)NCCO
InChIInChI=1S/C21H35NO2S.2C2H6/c23-19-18-22-21(24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-25;2*1-2/h2-5,8-11,23,25H,1,6-7,12-20H2,(H,22,24);2*1-2H3/b4-2-,5-3-,10-8-,11-9-;;
InChIKeyGUTYZICVQRYFNN-ZZEYNTFJSA-N
XLogP6.81
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.72
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide?
The IUPAC name of ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide (CID 142513729) is ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide.
What is the SMILES notation for ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide?
The canonical SMILES for ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide is CC.CC.O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCS)NCCO.
What is the InChIKey of ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide?
The InChIKey is GUTYZICVQRYFNN-ZZEYNTFJSA-N. The full InChI is InChI=1S/C21H35NO2S.2C2H6/c23-19-18-22-21(24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-25;2*1-2/h2-5,8-11,23,25H,1,6-7,12-20H2,(H,22,24);2*1-2H3/b4-2-,5-3-,10-8-,11-9-;;.
What are the key properties of ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide?
ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide has a molecular weight of 425.72 g/mol, XLogP of 6.81, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-19-sulfanylnonadeca-5,8,11,14-tetraenamide is sourced from PubChem (CID 142513729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).