bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium

C17H28F6N2O4S2 — CID 141234390

IUPACbis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium
SMILESCCCCCCC[N+]1(CCC)C=CC=CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H28N.C2F6NO4S2/c1-3-5-6-7-9-13-16(12-4-2)14-10-8-11-15-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8,10-11,14H,3-7,9,12-13,15H2,1-2H3;/q+1;-1
InChIKeyRSVHFLBNCHGFBM-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.33
Rot. Bonds10

About bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium (PubChem CID 141234390) has the molecular formula C17H28F6N2O4S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium
PubChem CID141234390
Molecular FormulaC17H28F6N2O4S2
Molecular Weight502.54 g/mol
Exact Mass502.14
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium
SMILESCCCCCCC[N+]1(CCC)C=CC=CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H28N.C2F6NO4S2/c1-3-5-6-7-9-13-16(12-4-2)14-10-8-11-15-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8,10-11,14H,3-7,9,12-13,15H2,1-2H3;/q+1;-1
InChIKeyRSVHFLBNCHGFBM-UHFFFAOYSA-N
XLogP5.33
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;1-ethyl-1-heptyl-2H-pyridin-1-ium
CID 141234405
1-butyl-1-propyl-2H-pyridin-1-ium
CID 141109000
1,1,1,2-tetrafluorotetradecan-2-ylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59046742
bis(trifluoromethylsulfonyl)azanide;triheptylazanium
CID 134716538
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
bis(trifluoromethylsulfonyl)azanide;1,1-dipropylpyrrolidin-1-ium
CID 140880035
bis(trifluoromethylsulfonyl)azanide;tris-decyl(methyl)azanium
CID 175748915
bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
CID 175748919
decylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59998584
CID 175985522
CID 175985522
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
bis(trifluoromethylsulfonyl)azanide;tetrabutylphosphanium
CID 158388046

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium (CID 141234390) is bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium is CCCCCCC[N+]1(CCC)C=CC=CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium?
The InChIKey is RSVHFLBNCHGFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N.C2F6NO4S2/c1-3-5-6-7-9-13-16(12-4-2)14-10-8-11-15-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8,10-11,14H,3-7,9,12-13,15H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium has a molecular weight of 502.54 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium is sourced from PubChem (CID 141234390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).