2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate

C46H90N2O4 — CID 54135270

IUPAC2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate
SMILESCCCCCCCCC=CCCCCCCCCOCC(COC(=O)NCCCCN(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H90N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-50-43-45(44-52-46(49)47-39-35-36-40-48(3)4)51-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45H,5-18,23-44H2,1-4H3,(H,47,49)
InChIKeyNXFXPWWZQPEFKD-UHFFFAOYSA-N
MW735.24 g/mol
LogP13.53
Rot. Bonds42

About 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate

2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate (PubChem CID 54135270) has the molecular formula C46H90N2O4 and a molecular weight of 735.24 g/mol. Its IUPAC name is 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate.

Molecular Properties

Compound Name2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate
PubChem CID54135270
Molecular FormulaC46H90N2O4
Molecular Weight735.24 g/mol
Exact Mass734.69
IUPAC Name2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate
SMILESCCCCCCCCC=CCCCCCCCCOCC(COC(=O)NCCCCN(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H90N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-50-43-45(44-52-46(49)47-39-35-36-40-48(3)4)51-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45H,5-18,23-44H2,1-4H3,(H,47,49)
InChIKeyNXFXPWWZQPEFKD-UHFFFAOYSA-N
XLogP13.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.24
LogP ≤ 513.53
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 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate?
The IUPAC name of 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate (CID 54135270) is 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate.
What is the SMILES notation for 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate?
The canonical SMILES for 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate is CCCCCCCCC=CCCCCCCCCOCC(COC(=O)NCCCCN(C)C)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate?
The InChIKey is NXFXPWWZQPEFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-50-43-45(44-52-46(49)47-39-35-36-40-48(3)4)51-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45H,5-18,23-44H2,1-4H3,(H,47,49).
What are the key properties of 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate?
2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate has a molecular weight of 735.24 g/mol, XLogP of 13.53, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(octadec-9-enoxy)propyl N-[4-(dimethylamino)butyl]carbamate is sourced from PubChem (CID 54135270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).