2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate

C49H97N3O4 — CID 54213460

IUPAC2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate
SMILESCCCCCCCCC=CCCCCCCCCOCC(CNC(=O)OCCN(C)CCN(CC)CC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C49H97N3O4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-54-47-48(46-50-49(53)56-45-42-51(5)40-41-52(8-3)9-4)55-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,48H,6-21,26-47H2,1-5H3,(H,50,53)
InChIKeyPXNOFAQPKZLPJA-UHFFFAOYSA-N
MW792.33 g/mol
LogP13.46
Rot. Bonds45

About 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate

2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate (PubChem CID 54213460) has the molecular formula C49H97N3O4 and a molecular weight of 792.33 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate
PubChem CID54213460
Molecular FormulaC49H97N3O4
Molecular Weight792.33 g/mol
Exact Mass791.75
IUPAC Name2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate
SMILESCCCCCCCCC=CCCCCCCCCOCC(CNC(=O)OCCN(C)CCN(CC)CC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C49H97N3O4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-54-47-48(46-50-49(53)56-45-42-51(5)40-41-52(8-3)9-4)55-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,48H,6-21,26-47H2,1-5H3,(H,50,53)
InChIKeyPXNOFAQPKZLPJA-UHFFFAOYSA-N
XLogP13.46
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.33
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate?
The IUPAC name of 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate (CID 54213460) is 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate?
The canonical SMILES for 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate is CCCCCCCCC=CCCCCCCCCOCC(CNC(=O)OCCN(C)CCN(CC)CC)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate?
The InChIKey is PXNOFAQPKZLPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97N3O4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-54-47-48(46-50-49(53)56-45-42-51(5)40-41-52(8-3)9-4)55-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,48H,6-21,26-47H2,1-5H3,(H,50,53).
What are the key properties of 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate?
2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate has a molecular weight of 792.33 g/mol, XLogP of 13.46, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-methylamino]ethyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate is sourced from PubChem (CID 54213460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).