1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide

C11H18N2 — CID 171615738

IUPAC1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide
SMILESCCCC[NH+]1C=CC(CC)=C1.[C-]#N
InChIInChI=1S/C10H17N.CN/c1-3-5-7-11-8-6-10(4-2)9-11;1-2/h6,8-9H,3-5,7H2,1-2H3;/q;-1/p+1
InChIKeyMFKHAIMDYCSXSA-UHFFFAOYSA-O
MW178.28 g/mol
LogP1.59
Rot. Bonds4

About 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide

1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide (PubChem CID 171615738) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide
PubChem CID171615738
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide
SMILESCCCC[NH+]1C=CC(CC)=C1.[C-]#N
InChIInChI=1S/C10H17N.CN/c1-3-5-7-11-8-6-10(4-2)9-11;1-2/h6,8-9H,3-5,7H2,1-2H3;/q;-1/p+1
InChIKeyMFKHAIMDYCSXSA-UHFFFAOYSA-O
XLogP1.59
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-ethyl-1H-pyrrol-1-ium fluoride
CID 171615941
1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
1-pentyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615850
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047
3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615973
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
3-butyl-1-propyl-1H-pyrrol-1-ium fluoride
CID 171615491
3-ethyl-1-propyl-1H-pyrrol-1-ium acetate
CID 171616185
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
3-ethyl-1-methyl-1H-pyrrol-1-ium fluoride
CID 171616027
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide?
The IUPAC name of 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide (CID 171615738) is 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide.
What is the SMILES notation for 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide?
The canonical SMILES for 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide is CCCC[NH+]1C=CC(CC)=C1.[C-]#N.
What is the InChIKey of 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide?
The InChIKey is MFKHAIMDYCSXSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17N.CN/c1-3-5-7-11-8-6-10(4-2)9-11;1-2/h6,8-9H,3-5,7H2,1-2H3;/q;-1/p+1.
What are the key properties of 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide?
1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide has a molecular weight of 178.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1H-pyrrol-1-ium cyanide is sourced from PubChem (CID 171615738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).