7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane

C21H39F6N5O2 — CID 174301969

IUPAC7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane
SMILESCN1CCN(CC(F)(F)F)CCN2CCOCCN(CCOCC2)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H39F6N5O2/c1-28-2-4-31(18-20(22,23)24)8-6-29-10-14-33-16-12-30(13-17-34-15-11-29)7-9-32(5-3-28)19-21(25,26)27/h2-19H2,1H3
InChIKeyOADMBDVHUKUTIG-UHFFFAOYSA-N
MW507.56 g/mol
LogP1.31
Rot. Bonds2

About 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane

7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane (PubChem CID 174301969) has the molecular formula C21H39F6N5O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane.

Molecular Properties

Compound Name7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane
PubChem CID174301969
Molecular FormulaC21H39F6N5O2
Molecular Weight507.56 g/mol
Exact Mass507.30
IUPAC Name7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane
SMILESCN1CCN(CC(F)(F)F)CCN2CCOCCN(CCOCC2)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H39F6N5O2/c1-28-2-4-31(18-20(22,23)24)8-6-29-10-14-33-16-12-30(13-17-34-15-11-29)7-9-32(5-3-28)19-21(25,26)27/h2-19H2,1H3
InChIKeyOADMBDVHUKUTIG-UHFFFAOYSA-N
XLogP1.31
TPSA34.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,2-dimethylpropyl)-4-methylpiperazine
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CID 54432133
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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane?
The IUPAC name of 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane (CID 174301969) is 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane.
What is the SMILES notation for 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane?
The canonical SMILES for 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane is CN1CCN(CC(F)(F)F)CCN2CCOCCN(CCOCC2)CCN(CC(F)(F)F)CC1.
What is the InChIKey of 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane?
The InChIKey is OADMBDVHUKUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F6N5O2/c1-28-2-4-31(18-20(22,23)24)8-6-29-10-14-33-16-12-30(13-17-34-15-11-29)7-9-32(5-3-28)19-21(25,26)27/h2-19H2,1H3.
What are the key properties of 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane?
7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane has a molecular weight of 507.56 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane is sourced from PubChem (CID 174301969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).