13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene

C29H53NO2 — CID 54258583

IUPAC13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene
SMILESCC1=CCCCCC(C)COCC2CCCCN2CCC2OC(CCC(C)C1)CCC2C
InChIInChI=1S/C29H53NO2/c1-23-10-6-5-7-11-25(3)21-31-22-27-12-8-9-18-30(27)19-17-29-26(4)14-16-28(32-29)15-13-24(2)20-23/h10,24-29H,5-9,11-22H2,1-4H3
InChIKeyRBVNJEXUCHRRSE-UHFFFAOYSA-N
MW447.75 g/mol
LogP7.39
Rot. Bonds

About 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene

13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene (PubChem CID 54258583) has the molecular formula C29H53NO2 and a molecular weight of 447.75 g/mol. Its IUPAC name is 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene.

Molecular Properties

Compound Name13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene
PubChem CID54258583
Molecular FormulaC29H53NO2
Molecular Weight447.75 g/mol
Exact Mass447.41
IUPAC Name13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene
SMILESCC1=CCCCCC(C)COCC2CCCCN2CCC2OC(CCC(C)C1)CCC2C
InChIInChI=1S/C29H53NO2/c1-23-10-6-5-7-11-25(3)21-31-22-27-12-8-9-18-30(27)19-17-29-26(4)14-16-28(32-29)15-13-24(2)20-23/h10,24-29H,5-9,11-22H2,1-4H3
InChIKeyRBVNJEXUCHRRSE-UHFFFAOYSA-N
XLogP7.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 57.39
H-Bond Donors ≤ 50
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 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The IUPAC name of 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene (CID 54258583) is 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene.
What is the SMILES notation for 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The canonical SMILES for 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene is CC1=CCCCCC(C)COCC2CCCCN2CCC2OC(CCC(C)C1)CCC2C.
What is the InChIKey of 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The InChIKey is RBVNJEXUCHRRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO2/c1-23-10-6-5-7-11-25(3)21-31-22-27-12-8-9-18-30(27)19-17-29-26(4)14-16-28(32-29)15-13-24(2)20-23/h10,24-29H,5-9,11-22H2,1-4H3.
What are the key properties of 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene?
13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene has a molecular weight of 447.75 g/mol, XLogP of 7.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene is sourced from PubChem (CID 54258583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).