3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)

C31H62F6N2O6S2 — CID 175583602

IUPAC3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
SMILESCCCCCCCCN1CCC(CC)C1.CCCCCCCCN1CCC(CCC)C1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H31N.C14H29N.2CHF3O3S/c1-3-5-6-7-8-9-12-16-13-11-15(14-16)10-4-2;1-3-5-6-7-8-9-11-15-12-10-14(4-2)13-15;2*2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;14H,3-13H2,1-2H3;2*(H,5,6,7)
InChIKeyTWXSTGRACJPPJM-UHFFFAOYSA-N
MW736.97 g/mol
LogP9.34
Rot. Bonds17

About 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)

3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid) (PubChem CID 175583602) has the molecular formula C31H62F6N2O6S2 and a molecular weight of 736.97 g/mol. Its IUPAC name is 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
PubChem CID175583602
Molecular FormulaC31H62F6N2O6S2
Molecular Weight736.97 g/mol
Exact Mass736.40
IUPAC Name3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)
SMILESCCCCCCCCN1CCC(CC)C1.CCCCCCCCN1CCC(CCC)C1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H31N.C14H29N.2CHF3O3S/c1-3-5-6-7-8-9-12-16-13-11-15(14-16)10-4-2;1-3-5-6-7-8-9-11-15-12-10-14(4-2)13-15;2*2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;14H,3-13H2,1-2H3;2*(H,5,6,7)
InChIKeyTWXSTGRACJPPJM-UHFFFAOYSA-N
XLogP9.34
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.97
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
CID 175849480
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
3-butyl-1-pentylpiperidine;trifluoromethanesulfonic acid
CID 175874954
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605
1-butyl-3-propylpyrrolidine;methanesulfonic acid
CID 175583831
1-octyl-3-propylpyrrolidine;hydrochloride
CID 175874915
1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 175874968
heptane-1,2-disulfonic acid;1-pentyl-3-propylpyrrolidine
CID 175584072
3-butyl-1-hexylpyrrolidine
CID 171570679
4-butyl-1-undecylpiperidine;methanesulfonic acid
CID 175583862
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)?
The IUPAC name of 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid) (CID 175583602) is 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid) is CCCCCCCCN1CCC(CC)C1.CCCCCCCCN1CCC(CCC)C1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)?
The InChIKey is TWXSTGRACJPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N.C14H29N.2CHF3O3S/c1-3-5-6-7-8-9-12-16-13-11-15(14-16)10-4-2;1-3-5-6-7-8-9-11-15-12-10-14(4-2)13-15;2*2-1(3,4)8(5,6)7/h15H,3-14H2,1-2H3;14H,3-13H2,1-2H3;2*(H,5,6,7).
What are the key properties of 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid)?
3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid) has a molecular weight of 736.97 g/mol, XLogP of 9.34, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-octylpyrrolidine;1-octyl-3-propylpyrrolidine;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 175583602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).