5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)

C20H42F6N4O8S4 — CID 159740168

IUPAC5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)
SMILESCCCC[N+]1(CCCCC[N+](C)(C)C)CCCC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H36N2.2C2H3F3NO4S2/c1-5-6-13-18(15-10-11-16-18)14-9-7-8-12-17(2,3)4;2*1-11(7,8)6-12(9,10)2(3,4)5/h5-16H2,1-4H3;2*1H3/q+2;2*-1
InChIKeyNCIWPPUBHWQFSF-UHFFFAOYSA-N
MW708.83 g/mol
LogP3.61
Rot. Bonds13

About 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)

5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) (PubChem CID 159740168) has the molecular formula C20H42F6N4O8S4 and a molecular weight of 708.83 g/mol. Its IUPAC name is 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide).

Molecular Properties

Compound Name5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)
PubChem CID159740168
Molecular FormulaC20H42F6N4O8S4
Molecular Weight708.83 g/mol
Exact Mass708.18
IUPAC Name5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)
SMILESCCCC[N+]1(CCCCC[N+](C)(C)C)CCCC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H36N2.2C2H3F3NO4S2/c1-5-6-13-18(15-10-11-16-18)14-9-7-8-12-17(2,3)4;2*1-11(7,8)6-12(9,10)2(3,4)5/h5-16H2,1-4H3;2*1H3/q+2;2*-1
InChIKeyNCIWPPUBHWQFSF-UHFFFAOYSA-N
XLogP3.61
TPSA164.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.83
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
bis(trifluoromethylsulfonyl)azanide;1,1-dipropylpyrrolidin-1-ium
CID 140880035
bis(trifluoromethylsulfonyl)azanide;butyl(trimethyl)azanium
CID 12991988
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409
CID 175985522
CID 175985522
bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
CID 175748919
bis(trifluoromethylsulfonyl)azanide;tris-decyl(methyl)azanium
CID 175748915
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710

Frequently Asked Questions

What is the IUPAC name of 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)?
The IUPAC name of 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) (CID 159740168) is 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide).
What is the SMILES notation for 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)?
The canonical SMILES for 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) is CCCC[N+]1(CCCCC[N+](C)(C)C)CCCC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)?
The InChIKey is NCIWPPUBHWQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2.2C2H3F3NO4S2/c1-5-6-13-18(15-10-11-16-18)14-9-7-8-12-17(2,3)4;2*1-11(7,8)6-12(9,10)2(3,4)5/h5-16H2,1-4H3;2*1H3/q+2;2*-1.
What are the key properties of 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide)?
5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) has a molecular weight of 708.83 g/mol, XLogP of 3.61, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butylpyrrolidin-1-ium-1-yl)pentyl-trimethylazanium;bis(methylsulfonyl(trifluoromethylsulfonyl)azanide) is sourced from PubChem (CID 159740168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).