1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

C15H28BF8N — CID 87356479

IUPAC1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCCCCCCC[N+]1(C)CCCC1.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H28N.C2BF8/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-14;4-1(5,2(6,7)8)3(9,10)11/h3-13H2,1-2H3;/q+1;-1
InChIKeySBWVMZSUGWKNGL-UHFFFAOYSA-N
MW385.19 g/mol
LogP6.16
Rot. Bonds8

About 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (PubChem CID 87356479) has the molecular formula C15H28BF8N and a molecular weight of 385.19 g/mol. Its IUPAC name is 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.

Molecular Properties

Compound Name1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
PubChem CID87356479
Molecular FormulaC15H28BF8N
Molecular Weight385.19 g/mol
Exact Mass385.22
IUPAC Name1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCCCCCCC[N+]1(C)CCCC1.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H28N.C2BF8/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-14;4-1(5,2(6,7)8)3(9,10)11/h3-13H2,1-2H3;/q+1;-1
InChIKeySBWVMZSUGWKNGL-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.19
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
1,1-dipropylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87861070
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
1-(methoxymethyl)-1-methylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 141287215
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The IUPAC name of 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (CID 87356479) is 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.
What is the SMILES notation for 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The canonical SMILES for 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is CCCCCCCC[N+]1(C)CCCC1.F[B-](F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The InChIKey is SBWVMZSUGWKNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N.C2BF8/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-14;4-1(5,2(6,7)8)3(9,10)11/h3-13H2,1-2H3;/q+1;-1.
What are the key properties of 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide has a molecular weight of 385.19 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-octylpyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is sourced from PubChem (CID 87356479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).