1-dodecyl-3-propylpyrrolidin-1-ium cyanide

C20H40N2 — CID 171571319

IUPAC1-dodecyl-3-propylpyrrolidin-1-ium cyanide
SMILESCCCCCCCCCCCC[NH+]1CCC(CCC)C1.[C-]#N
InChIInChI=1S/C19H39N.CN/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-4-2;1-2/h19H,3-18H2,1-2H3;/q;-1/p+1
InChIKeyLXPIORYJLXTAIS-UHFFFAOYSA-O
MW308.55 g/mol
LogP4.71
Rot. Bonds13

About 1-dodecyl-3-propylpyrrolidin-1-ium cyanide

1-dodecyl-3-propylpyrrolidin-1-ium cyanide (PubChem CID 171571319) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-dodecyl-3-propylpyrrolidin-1-ium cyanide.

Molecular Properties

Compound Name1-dodecyl-3-propylpyrrolidin-1-ium cyanide
PubChem CID171571319
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC Name1-dodecyl-3-propylpyrrolidin-1-ium cyanide
SMILESCCCCCCCCCCCC[NH+]1CCC(CCC)C1.[C-]#N
InChIInChI=1S/C19H39N.CN/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-4-2;1-2/h19H,3-18H2,1-2H3;/q;-1/p+1
InChIKeyLXPIORYJLXTAIS-UHFFFAOYSA-O
XLogP4.71
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 54.71
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'}

Analyze 1-dodecyl-3-propylpyrrolidin-1-ium cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
1-hexyl-3-propylpiperidin-1-ium chloride
CID 171571494
4-butyl-1-octylpiperidin-1-ium cyanide
CID 171571334
1-ethyl-3-propylpyrrolidin-1-ium cyanide
CID 171569840
1-dodecyl-3-ethylpiperidin-1-ium cyanide
CID 171569818
3-ethyl-1-hexylpiperidin-1-ium cyanide
CID 171569610

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-propylpyrrolidin-1-ium cyanide?
The IUPAC name of 1-dodecyl-3-propylpyrrolidin-1-ium cyanide (CID 171571319) is 1-dodecyl-3-propylpyrrolidin-1-ium cyanide.
What is the SMILES notation for 1-dodecyl-3-propylpyrrolidin-1-ium cyanide?
The canonical SMILES for 1-dodecyl-3-propylpyrrolidin-1-ium cyanide is CCCCCCCCCCCC[NH+]1CCC(CCC)C1.[C-]#N.
What is the InChIKey of 1-dodecyl-3-propylpyrrolidin-1-ium cyanide?
The InChIKey is LXPIORYJLXTAIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H39N.CN/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-15-19(18-20)14-4-2;1-2/h19H,3-18H2,1-2H3;/q;-1/p+1.
What are the key properties of 1-dodecyl-3-propylpyrrolidin-1-ium cyanide?
1-dodecyl-3-propylpyrrolidin-1-ium cyanide has a molecular weight of 308.55 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-propylpyrrolidin-1-ium cyanide is sourced from PubChem (CID 171571319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).