nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate

C22H37NO2S — CID 123917749

IUPACnonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate
SMILESCCCCCC=CCC=CCC=CCC=CCCCOC(=O)NCCS
InChIInChI=1S/C22H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)23-19-21-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-21H2,1H3,(H,23,24)
InChIKeyHFDOZPXBRLDKKC-UHFFFAOYSA-N
MW379.61 g/mol
LogP6.40
Rot. Bonds16

About nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate

nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate (PubChem CID 123917749) has the molecular formula C22H37NO2S and a molecular weight of 379.61 g/mol. Its IUPAC name is nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Namenonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate
PubChem CID123917749
Molecular FormulaC22H37NO2S
Molecular Weight379.61 g/mol
Exact Mass379.25
IUPAC Namenonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate
SMILESCCCCCC=CCC=CCC=CCC=CCCCOC(=O)NCCS
InChIInChI=1S/C22H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)23-19-21-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-21H2,1H3,(H,23,24)
InChIKeyHFDOZPXBRLDKKC-UHFFFAOYSA-N
XLogP6.40
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 56.40
H-Bond Donors ≤ 52
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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Related Compounds

CID 10736448
CID 10736448
CID 10833321
CID 10833321
CID 10833322
CID 10833322
CID 10832451
CID 10832451
CID 71498462
CID 71498462
CID 49823678
CID 49823678
CID 54754813
CID 54754813
CID 56649285
CID 56649285
CID 58537691
CID 58537691
CID 76385872
CID 76385872
CID 77995064
CID 77995064
CID 117905193
CID 117905193

Frequently Asked Questions

What is the IUPAC name of nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate?
The IUPAC name of nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate (CID 123917749) is nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate?
The canonical SMILES for nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate is CCCCCC=CCC=CCC=CCC=CCCCOC(=O)NCCS.
What is the InChIKey of nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate?
The InChIKey is HFDOZPXBRLDKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)23-19-21-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-21H2,1H3,(H,23,24).
What are the key properties of nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate?
nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate has a molecular weight of 379.61 g/mol, XLogP of 6.40, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonadeca-4,7,10,13-tetraenyl N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 123917749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).