2-butyl-1-pentylpyrrolidin-1-ium cyanide

C14H28N2 — CID 171570457

IUPAC2-butyl-1-pentylpyrrolidin-1-ium cyanide
SMILESCCCCC[NH+]1CCCC1CCCC.[C-]#N
InChIInChI=1S/C13H27N.CN/c1-3-5-7-11-14-12-8-10-13(14)9-6-4-2;1-2/h13H,3-12H2,1-2H3;/q;-1/p+1
InChIKeyMACJLPPSRSKNOH-UHFFFAOYSA-O
MW224.39 g/mol
LogP2.51
Rot. Bonds7

About 2-butyl-1-pentylpyrrolidin-1-ium cyanide

2-butyl-1-pentylpyrrolidin-1-ium cyanide (PubChem CID 171570457) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 2-butyl-1-pentylpyrrolidin-1-ium cyanide.

Molecular Properties

Compound Name2-butyl-1-pentylpyrrolidin-1-ium cyanide
PubChem CID171570457
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name2-butyl-1-pentylpyrrolidin-1-ium cyanide
SMILESCCCCC[NH+]1CCCC1CCCC.[C-]#N
InChIInChI=1S/C13H27N.CN/c1-3-5-7-11-14-12-8-10-13(14)9-6-4-2;1-2/h13H,3-12H2,1-2H3;/q;-1/p+1
InChIKeyMACJLPPSRSKNOH-UHFFFAOYSA-O
XLogP2.51
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-dodecylpiperidin-1-ium cyanide
CID 171571571
2-butyl-1-dodecylpyrrolidin-1-ium chloride
CID 171571110
2-butyl-1-heptylpyrrolidin-1-ium fluoride
CID 171570289
2-butyl-1-dodecylpiperidin-1-ium chloride
CID 171570781
1-butyl-2-propylpyrrolidin-1-ium fluoride
CID 171571217
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1-hexyl-2-propylpiperidin-1-ium chloride
CID 171570151
2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
2-butyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615485
1-butyl-2-ethylpyrrolidin-1-ium fluoride
CID 171570086

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-pentylpyrrolidin-1-ium cyanide?
The IUPAC name of 2-butyl-1-pentylpyrrolidin-1-ium cyanide (CID 171570457) is 2-butyl-1-pentylpyrrolidin-1-ium cyanide.
What is the SMILES notation for 2-butyl-1-pentylpyrrolidin-1-ium cyanide?
The canonical SMILES for 2-butyl-1-pentylpyrrolidin-1-ium cyanide is CCCCC[NH+]1CCCC1CCCC.[C-]#N.
What is the InChIKey of 2-butyl-1-pentylpyrrolidin-1-ium cyanide?
The InChIKey is MACJLPPSRSKNOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27N.CN/c1-3-5-7-11-14-12-8-10-13(14)9-6-4-2;1-2/h13H,3-12H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-butyl-1-pentylpyrrolidin-1-ium cyanide?
2-butyl-1-pentylpyrrolidin-1-ium cyanide has a molecular weight of 224.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-pentylpyrrolidin-1-ium cyanide is sourced from PubChem (CID 171570457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).