1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)

C26H52F12N6O12S4 — CID 139165489

IUPAC1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)
SMILESC1CNCCC[NH+](CCCC[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/C22H48N6.4CHF3O3S/c1(17-27-19-5-13-23-9-3-10-24-14-6-20-27)2-18-28-21-7-15-25-11-4-12-26-16-8-22-28;4*2-1(3,4)8(5,6)7/h23-26H,1-22H2;4*(H,5,6,7)
InChIKeyUVJPDWFIUXXDCB-UHFFFAOYSA-N
MW996.98 g/mol
LogP-3.58
Rot. Bonds5

About 1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)

1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) (PubChem CID 139165489) has the molecular formula C26H52F12N6O12S4 and a molecular weight of 996.98 g/mol. Its IUPAC name is 1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)
PubChem CID139165489
Molecular FormulaC26H52F12N6O12S4
Molecular Weight996.98 g/mol
Exact Mass996.23
IUPAC Name1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)
SMILESC1CNCCC[NH+](CCCC[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/C22H48N6.4CHF3O3S/c1(17-27-19-5-13-23-9-3-10-24-14-6-20-27)2-18-28-21-7-15-25-11-4-12-26-16-8-22-28;4*2-1(3,4)8(5,6)7/h23-26H,1-22H2;4*(H,5,6,7)
InChIKeyUVJPDWFIUXXDCB-UHFFFAOYSA-N
XLogP-3.58
TPSA294.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.98
LogP ≤ 5-3.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)?
The IUPAC name of 1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) (CID 139165489) is 1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for 1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for 1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) is C1CNCCC[NH+](CCCC[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-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)?
The InChIKey is UVJPDWFIUXXDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N6.4CHF3O3S/c1(17-27-19-5-13-23-9-3-10-24-14-6-20-27)2-18-28-21-7-15-25-11-4-12-26-16-8-22-28;4*2-1(3,4)8(5,6)7/h23-26H,1-22H2;4*(H,5,6,7).
What are the key properties of 1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate)?
1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) has a molecular weight of 996.98 g/mol, XLogP of -3.58, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-aza-1,5-diazoniacyclododec-1-yl)butyl]-9-aza-1,5-diazoniacyclododecane;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139165489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).