3-butyl-1-ethylpyridin-1-ium cyanide

C12H18N2 — CID 171570730

IUPAC3-butyl-1-ethylpyridin-1-ium cyanide
SMILESCCCCc1ccc[n+](CC)c1.[C-]#N
InChIInChI=1S/C11H18N.CN/c1-3-5-7-11-8-6-9-12(4-2)10-11;1-2/h6,8-10H,3-5,7H2,1-2H3;/q+1;-1
InChIKeyHBDPOOLCKDSZGO-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.43
Rot. Bonds4

About 3-butyl-1-ethylpyridin-1-ium cyanide

3-butyl-1-ethylpyridin-1-ium cyanide (PubChem CID 171570730) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-butyl-1-ethylpyridin-1-ium cyanide.

Molecular Properties

Compound Name3-butyl-1-ethylpyridin-1-ium cyanide
PubChem CID171570730
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3-butyl-1-ethylpyridin-1-ium cyanide
SMILESCCCCc1ccc[n+](CC)c1.[C-]#N
InChIInChI=1S/C11H18N.CN/c1-3-5-7-11-8-6-9-12(4-2)10-11;1-2/h6,8-10H,3-5,7H2,1-2H3;/q+1;-1
InChIKeyHBDPOOLCKDSZGO-UHFFFAOYSA-N
XLogP2.43
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
1-octyl-3-propylpyridin-1-ium cyanide
CID 171571382
1-butyl-3-pentylpyridin-1-ium
CID 11845919
3-butyl-1-prop-2-enylpyridin-1-ium
CID 138756866
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-decyl-1-nonylpyridin-1-ium
CID 69391901

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-ethylpyridin-1-ium cyanide?
The IUPAC name of 3-butyl-1-ethylpyridin-1-ium cyanide (CID 171570730) is 3-butyl-1-ethylpyridin-1-ium cyanide.
What is the SMILES notation for 3-butyl-1-ethylpyridin-1-ium cyanide?
The canonical SMILES for 3-butyl-1-ethylpyridin-1-ium cyanide is CCCCc1ccc[n+](CC)c1.[C-]#N.
What is the InChIKey of 3-butyl-1-ethylpyridin-1-ium cyanide?
The InChIKey is HBDPOOLCKDSZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.CN/c1-3-5-7-11-8-6-9-12(4-2)10-11;1-2/h6,8-10H,3-5,7H2,1-2H3;/q+1;-1.
What are the key properties of 3-butyl-1-ethylpyridin-1-ium cyanide?
3-butyl-1-ethylpyridin-1-ium cyanide has a molecular weight of 190.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-ethylpyridin-1-ium cyanide is sourced from PubChem (CID 171570730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).