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

C45H88N2O4 — CID 154274668

IUPAC2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate
SMILESCCCCCCCCC=CCCCCCCCCOCC(CNC(=O)OCC(CC)NC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C45H88N2O4/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-49-42-44(40-47-45(48)51-41-43(7-3)46-4)50-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,43-44,46H,5-19,24-42H2,1-4H3,(H,47,48)
InChIKeyIEJZFLQGOZLGIT-UHFFFAOYSA-N
MW721.21 g/mol
LogP13.19
Rot. Bonds41

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

2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate (PubChem CID 154274668) has the molecular formula C45H88N2O4 and a molecular weight of 721.21 g/mol. Its IUPAC name is 2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate.

Molecular Properties

Compound Name2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate
PubChem CID154274668
Molecular FormulaC45H88N2O4
Molecular Weight721.21 g/mol
Exact Mass720.67
IUPAC Name2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate
SMILESCCCCCCCCC=CCCCCCCCCOCC(CNC(=O)OCC(CC)NC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C45H88N2O4/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-49-42-44(40-47-45(48)51-41-43(7-3)46-4)50-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,43-44,46H,5-19,24-42H2,1-4H3,(H,47,48)
InChIKeyIEJZFLQGOZLGIT-UHFFFAOYSA-N
XLogP13.19
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.21
LogP ≤ 513.19
H-Bond Donors ≤ 52
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-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate?
The IUPAC name of 2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate (CID 154274668) is 2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate.
What is the SMILES notation for 2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate?
The canonical SMILES for 2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate is CCCCCCCCC=CCCCCCCCCOCC(CNC(=O)OCC(CC)NC)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate?
The InChIKey is IEJZFLQGOZLGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88N2O4/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-49-42-44(40-47-45(48)51-41-43(7-3)46-4)50-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,43-44,46H,5-19,24-42H2,1-4H3,(H,47,48).
What are the key properties of 2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate?
2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate has a molecular weight of 721.21 g/mol, XLogP of 13.19, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)butyl N-[2,3-bis(octadec-9-enoxy)propyl]carbamate is sourced from PubChem (CID 154274668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).