[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate

C24H40NO2PS — CID 126660964

IUPAC[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCSCP
InChIInChI=1S/C24H40NO2PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-24(26)25-20-22-29-23-28/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23,28H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyAIQNXJHRWDEPIE-JLNKQSITSA-N
MW437.63 g/mol
LogP7.20
Rot. Bonds18

About [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate

[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate (PubChem CID 126660964) has the molecular formula C24H40NO2PS and a molecular weight of 437.63 g/mol. Its IUPAC name is [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate
PubChem CID126660964
Molecular FormulaC24H40NO2PS
Molecular Weight437.63 g/mol
Exact Mass437.25
IUPAC Name[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCSCP
InChIInChI=1S/C24H40NO2PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-24(26)25-20-22-29-23-28/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23,28H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyAIQNXJHRWDEPIE-JLNKQSITSA-N
XLogP7.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 57.20
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate?
The IUPAC name of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate (CID 126660964) is [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate.
What is the SMILES notation for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate?
The canonical SMILES for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCSCP.
What is the InChIKey of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate?
The InChIKey is AIQNXJHRWDEPIE-JLNKQSITSA-N. The full InChI is InChI=1S/C24H40NO2PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-24(26)25-20-22-29-23-28/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23,28H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-.
What are the key properties of [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate?
[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate has a molecular weight of 437.63 g/mol, XLogP of 7.20, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl] N-[2-(phosphanylmethylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 126660964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).