2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate

C44H78N2O4 — CID 54307743

IUPAC2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate
SMILESCCC=CCC=CCC=CCCCCCCCCOCC(CNC(=O)OCCN(C)C)OCCCCCCCCC=CCC=CCC=CCC
InChIInChI=1S/C44H78N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-48-42-43(41-45-44(47)50-40-37-46(3)4)49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,43H,5-6,11-12,17-18,23-42H2,1-4H3,(H,45,47)
InChIKeySISFQDOAHAAYAO-UHFFFAOYSA-N
MW699.12 g/mol
LogP11.85
Rot. Bonds36

About 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate

2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate (PubChem CID 54307743) has the molecular formula C44H78N2O4 and a molecular weight of 699.12 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate
PubChem CID54307743
Molecular FormulaC44H78N2O4
Molecular Weight699.12 g/mol
Exact Mass698.60
IUPAC Name2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate
SMILESCCC=CCC=CCC=CCCCCCCCCOCC(CNC(=O)OCCN(C)C)OCCCCCCCCC=CCC=CCC=CCC
InChIInChI=1S/C44H78N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-48-42-43(41-45-44(47)50-40-37-46(3)4)49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,43H,5-6,11-12,17-18,23-42H2,1-4H3,(H,45,47)
InChIKeySISFQDOAHAAYAO-UHFFFAOYSA-N
XLogP11.85
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.12
LogP ≤ 511.85
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-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate (CID 54307743) is 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate is CCC=CCC=CCC=CCCCCCCCCOCC(CNC(=O)OCCN(C)C)OCCCCCCCCC=CCC=CCC=CCC.
What is the InChIKey of 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate?
The InChIKey is SISFQDOAHAAYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-48-42-43(41-45-44(47)50-40-37-46(3)4)49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,43H,5-6,11-12,17-18,23-42H2,1-4H3,(H,45,47).
What are the key properties of 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate?
2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate has a molecular weight of 699.12 g/mol, XLogP of 11.85, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[2,3-bis(octadeca-9,12,15-trienoxy)propyl]carbamate is sourced from PubChem (CID 54307743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).