2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide

C14H24N2 — CID 171616055

IUPAC2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
SMILESCCCCC[NH+]1C=CC=C1CCCC.[C-]#N
InChIInChI=1S/C13H23N.CN/c1-3-5-7-11-14-12-8-10-13(14)9-6-4-2;1-2/h8,10,12H,3-7,9,11H2,1-2H3;/q;-1/p+1
InChIKeyWXZYKTATBDRXAV-UHFFFAOYSA-O
MW220.36 g/mol
LogP2.76
Rot. Bonds7

About 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide

2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide (PubChem CID 171616055) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide.

Molecular Properties

Compound Name2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
PubChem CID171616055
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
SMILESCCCCC[NH+]1C=CC=C1CCCC.[C-]#N
InChIInChI=1S/C13H23N.CN/c1-3-5-7-11-14-12-8-10-13(14)9-6-4-2;1-2/h8,10,12H,3-7,9,11H2,1-2H3;/q;-1/p+1
InChIKeyWXZYKTATBDRXAV-UHFFFAOYSA-O
XLogP2.76
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.76
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

1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide
CID 171615498
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
CID 171616133
2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
CID 171615349
1-butyl-2-ethyl-1H-pyrrol-1-ium cyanide
CID 171616162
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide
CID 171616022
2-butyl-1-ethyl-1H-pyrrol-1-ium fluoride
CID 171615306
1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615746
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616178
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
1-hexadecyl-1H-pyrrol-1-ium chloride
CID 141483333

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide?
The IUPAC name of 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide (CID 171616055) is 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide.
What is the SMILES notation for 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide?
The canonical SMILES for 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide is CCCCC[NH+]1C=CC=C1CCCC.[C-]#N.
What is the InChIKey of 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide?
The InChIKey is WXZYKTATBDRXAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23N.CN/c1-3-5-7-11-14-12-8-10-13(14)9-6-4-2;1-2/h8,10,12H,3-7,9,11H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide?
2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide has a molecular weight of 220.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide is sourced from PubChem (CID 171616055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).