1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)

C25H50F12N6O12S4 — CID 139182340

IUPAC1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)
SMILESC1CNCCC[NH+](CCC[NH+]2CCCNCCC[NH2+]CCC2)CCC[NH2+]C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H46N6.4CHF3O3S/c1-8-22-12-3-16-26(17-4-13-23-9-1)20-7-21-27-18-5-14-24-10-2-11-25-15-6-19-27;4*2-1(3,4)8(5,6)7/h22-25H,1-21H2;4*(H,5,6,7)
InChIKeyFJDMYRBFNQUSEB-UHFFFAOYSA-N
MW982.95 g/mol
LogP-3.97
Rot. Bonds4

About 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)

1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) (PubChem CID 139182340) has the molecular formula C25H50F12N6O12S4 and a molecular weight of 982.95 g/mol. Its IUPAC name is 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)
PubChem CID139182340
Molecular FormulaC25H50F12N6O12S4
Molecular Weight982.95 g/mol
Exact Mass982.22
IUPAC Name1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)
SMILESC1CNCCC[NH+](CCC[NH+]2CCCNCCC[NH2+]CCC2)CCC[NH2+]C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H46N6.4CHF3O3S/c1-8-22-12-3-16-26(17-4-13-23-9-1)20-7-21-27-18-5-14-24-10-2-11-25-15-6-19-27;4*2-1(3,4)8(5,6)7/h22-25H,1-21H2;4*(H,5,6,7)
InChIKeyFJDMYRBFNQUSEB-UHFFFAOYSA-N
XLogP-3.97
TPSA294.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.95
LogP ≤ 5-3.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)?
The IUPAC name of 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) (CID 139182340) is 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) is C1CNCCC[NH+](CCC[NH+]2CCCNCCC[NH2+]CCC2)CCC[NH2+]C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)?
The InChIKey is FJDMYRBFNQUSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N6.4CHF3O3S/c1-8-22-12-3-16-26(17-4-13-23-9-1)20-7-21-27-18-5-14-24-10-2-11-25-15-6-19-27;4*2-1(3,4)8(5,6)7/h22-25H,1-21H2;4*(H,5,6,7).
What are the key properties of 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)?
1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) has a molecular weight of 982.95 g/mol, XLogP of -3.97, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9-aza-1,5-diazoniacyclododec-1-yl)propyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139182340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).