2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate

C40H80N2O4 — CID 54191294

IUPAC2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate
SMILESCCCCCCCCC=CCCCCCCCCOC(CNC(=O)OCCN(C)C)COCCCCCCCCCCCCCC
InChIInChI=1S/C40H80N2O4/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-35-45-39(37-41-40(43)46-36-33-42(3)4)38-44-34-31-29-27-25-23-18-16-14-12-10-8-6-2/h19-20,39H,5-18,21-38H2,1-4H3,(H,41,43)
InChIKeyPISCNQFZCDVVNG-UHFFFAOYSA-N
MW653.09 g/mol
LogP11.41
Rot. Bonds37

About 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate

2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate (PubChem CID 54191294) has the molecular formula C40H80N2O4 and a molecular weight of 653.09 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate
PubChem CID54191294
Molecular FormulaC40H80N2O4
Molecular Weight653.09 g/mol
Exact Mass652.61
IUPAC Name2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate
SMILESCCCCCCCCC=CCCCCCCCCOC(CNC(=O)OCCN(C)C)COCCCCCCCCCCCCCC
InChIInChI=1S/C40H80N2O4/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-35-45-39(37-41-40(43)46-36-33-42(3)4)38-44-34-31-29-27-25-23-18-16-14-12-10-8-6-2/h19-20,39H,5-18,21-38H2,1-4H3,(H,41,43)
InChIKeyPISCNQFZCDVVNG-UHFFFAOYSA-N
XLogP11.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate (CID 54191294) is 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate is CCCCCCCCC=CCCCCCCCCOC(CNC(=O)OCCN(C)C)COCCCCCCCCCCCCCC.
What is the InChIKey of 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate?
The InChIKey is PISCNQFZCDVVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O4/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-35-45-39(37-41-40(43)46-36-33-42(3)4)38-44-34-31-29-27-25-23-18-16-14-12-10-8-6-2/h19-20,39H,5-18,21-38H2,1-4H3,(H,41,43).
What are the key properties of 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate?
2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate has a molecular weight of 653.09 g/mol, XLogP of 11.41, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-(2-octadec-9-enoxy-3-tetradecoxypropyl)carbamate is sourced from PubChem (CID 54191294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).