1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene

C29H55NO2 — CID 70150567

IUPAC1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene
SMILESCC1NCCCCCCOCCCCCCC=CCCCCC2CCCC(C)(O2)C1(C)C
InChIInChI=1S/C29H55NO2/c1-26-28(2,3)29(4)22-19-21-27(32-29)20-15-11-9-7-5-6-8-10-13-17-24-31-25-18-14-12-16-23-30-26/h5,7,26-27,30H,6,8-25H2,1-4H3
InChIKeyGYZLFMCVUCVJHC-UHFFFAOYSA-N
MW449.76 g/mol
LogP7.98
Rot. Bonds

About 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene

1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene (PubChem CID 70150567) has the molecular formula C29H55NO2 and a molecular weight of 449.76 g/mol. Its IUPAC name is 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene.

Molecular Properties

Compound Name1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene
PubChem CID70150567
Molecular FormulaC29H55NO2
Molecular Weight449.76 g/mol
Exact Mass449.42
IUPAC Name1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene
SMILESCC1NCCCCCCOCCCCCCC=CCCCCC2CCCC(C)(O2)C1(C)C
InChIInChI=1S/C29H55NO2/c1-26-28(2,3)29(4)22-19-21-27(32-29)20-15-11-9-7-5-6-8-10-13-17-24-31-25-18-14-12-16-23-30-26/h5,7,26-27,30H,6,8-25H2,1-4H3
InChIKeyGYZLFMCVUCVJHC-UHFFFAOYSA-N
XLogP7.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.76
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene?
The IUPAC name of 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene (CID 70150567) is 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene.
What is the SMILES notation for 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene?
The canonical SMILES for 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene is CC1NCCCCCCOCCCCCCC=CCCCCC2CCCC(C)(O2)C1(C)C.
What is the InChIKey of 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene?
The InChIKey is GYZLFMCVUCVJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO2/c1-26-28(2,3)29(4)22-19-21-27(32-29)20-15-11-9-7-5-6-8-10-13-17-24-31-25-18-14-12-16-23-30-26/h5,7,26-27,30H,6,8-25H2,1-4H3.
What are the key properties of 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene?
1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene has a molecular weight of 449.76 g/mol, XLogP of 7.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3-tetramethyl-11,28-dioxa-4-azabicyclo[22.3.1]octacos-18-ene is sourced from PubChem (CID 70150567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).