2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate

C33H55F3N8O3S — CID 174867268

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(F)(F)F
InChIInChI=1S/C33H55F3N8O3S/c34-33(35,36)48(45,46)47-23-15-7-14-22-24(23)32-43-30-21-13-6-5-12-20(21)28(41-30)39-26-17-9-2-1-8-16(17)25(37-26)38-27-18-10-3-4-11-19(18)29(40-27)42-31(22)44-32/h16-32,37-44H,1-15H2
InChIKeyBRNZHOGKFLLRSC-UHFFFAOYSA-N
MW700.92 g/mol
LogP2.45
Rot. Bonds2

About 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate (PubChem CID 174867268) has the molecular formula C33H55F3N8O3S and a molecular weight of 700.92 g/mol. Its IUPAC name is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate
PubChem CID174867268
Molecular FormulaC33H55F3N8O3S
Molecular Weight700.92 g/mol
Exact Mass700.41
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(F)(F)F
InChIInChI=1S/C33H55F3N8O3S/c34-33(35,36)48(45,46)47-23-15-7-14-22-24(23)32-43-30-21-13-6-5-12-20(21)28(41-30)39-26-17-9-2-1-8-16(17)25(37-26)38-27-18-10-3-4-11-19(18)29(40-27)42-31(22)44-32/h16-32,37-44H,1-15H2
InChIKeyBRNZHOGKFLLRSC-UHFFFAOYSA-N
XLogP2.45
TPSA139.61 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 52.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate?
The IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate (CID 174867268) is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate?
The canonical SMILES for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate is O=S(=O)(OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(F)(F)F.
What is the InChIKey of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate?
The InChIKey is BRNZHOGKFLLRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55F3N8O3S/c34-33(35,36)48(45,46)47-23-15-7-14-22-24(23)32-43-30-21-13-6-5-12-20(21)28(41-30)39-26-17-9-2-1-8-16(17)25(37-26)38-27-18-10-3-4-11-19(18)29(40-27)42-31(22)44-32/h16-32,37-44H,1-15H2.
What are the key properties of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate?
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate has a molecular weight of 700.92 g/mol, XLogP of 2.45, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 174867268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).