[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)

C64H94F6N6O6S2 — CID 19975040

IUPAC[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)
SMILESCCCCN(CCCC)c1ccc([NH+](c2ccc(N(CCCC)CCCC)cc2)c2ccc([NH+](c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C62H92N6.2CHF3O3S/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;2*2-1(3,4)8(5,6)7/h25-44H,9-24,45-52H2,1-8H3;2*(H,5,6,7)
InChIKeyUXCVVGGENMCJJX-UHFFFAOYSA-N
MW1221.61 g/mol
LogP15.78
Rot. Bonds34

About [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)

[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate) (PubChem CID 19975040) has the molecular formula C64H94F6N6O6S2 and a molecular weight of 1221.61 g/mol. Its IUPAC name is [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)
PubChem CID19975040
Molecular FormulaC64H94F6N6O6S2
Molecular Weight1221.61 g/mol
Exact Mass1220.66
IUPAC Name[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)
SMILESCCCCN(CCCC)c1ccc([NH+](c2ccc(N(CCCC)CCCC)cc2)c2ccc([NH+](c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C62H92N6.2CHF3O3S/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;2*2-1(3,4)8(5,6)7/h25-44H,9-24,45-52H2,1-8H3;2*(H,5,6,7)
InChIKeyUXCVVGGENMCJJX-UHFFFAOYSA-N
XLogP15.78
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.61
LogP ≤ 515.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)?
The IUPAC name of [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate) (CID 19975040) is [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate) is CCCCN(CCCC)c1ccc([NH+](c2ccc(N(CCCC)CCCC)cc2)c2ccc([NH+](c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)?
The InChIKey is UXCVVGGENMCJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92N6.2CHF3O3S/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8;2*2-1(3,4)8(5,6)7/h25-44H,9-24,45-52H2,1-8H3;2*(H,5,6,7).
What are the key properties of [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)?
[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate) has a molecular weight of 1221.61 g/mol, XLogP of 15.78, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 19975040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).