3-propyl-1-undecylpyrrolidin-1-ium cyanide

C19H38N2 — CID 171571155

IUPAC3-propyl-1-undecylpyrrolidin-1-ium cyanide
SMILESCCCCCCCCCCC[NH+]1CCC(CCC)C1.[C-]#N
InChIInChI=1S/C18H37N.CN/c1-3-5-6-7-8-9-10-11-12-15-19-16-14-18(17-19)13-4-2;1-2/h18H,3-17H2,1-2H3;/q;-1/p+1
InChIKeyDHNUXKMPTZUVAU-UHFFFAOYSA-O
MW294.53 g/mol
LogP4.32
Rot. Bonds12

About 3-propyl-1-undecylpyrrolidin-1-ium cyanide

3-propyl-1-undecylpyrrolidin-1-ium cyanide (PubChem CID 171571155) has the molecular formula C19H38N2 and a molecular weight of 294.53 g/mol. Its IUPAC name is 3-propyl-1-undecylpyrrolidin-1-ium cyanide.

Molecular Properties

Compound Name3-propyl-1-undecylpyrrolidin-1-ium cyanide
PubChem CID171571155
Molecular FormulaC19H38N2
Molecular Weight294.53 g/mol
Exact Mass294.30
IUPAC Name3-propyl-1-undecylpyrrolidin-1-ium cyanide
SMILESCCCCCCCCCCC[NH+]1CCC(CCC)C1.[C-]#N
InChIInChI=1S/C18H37N.CN/c1-3-5-6-7-8-9-10-11-12-15-19-16-14-18(17-19)13-4-2;1-2/h18H,3-17H2,1-2H3;/q;-1/p+1
InChIKeyDHNUXKMPTZUVAU-UHFFFAOYSA-O
XLogP4.32
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 54.32
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-3-propylpyrrolidin-1-ium cyanide
CID 171571319
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
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
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 3-propyl-1-undecylpyrrolidin-1-ium cyanide?
The IUPAC name of 3-propyl-1-undecylpyrrolidin-1-ium cyanide (CID 171571155) is 3-propyl-1-undecylpyrrolidin-1-ium cyanide.
What is the SMILES notation for 3-propyl-1-undecylpyrrolidin-1-ium cyanide?
The canonical SMILES for 3-propyl-1-undecylpyrrolidin-1-ium cyanide is CCCCCCCCCCC[NH+]1CCC(CCC)C1.[C-]#N.
What is the InChIKey of 3-propyl-1-undecylpyrrolidin-1-ium cyanide?
The InChIKey is DHNUXKMPTZUVAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H37N.CN/c1-3-5-6-7-8-9-10-11-12-15-19-16-14-18(17-19)13-4-2;1-2/h18H,3-17H2,1-2H3;/q;-1/p+1.
What are the key properties of 3-propyl-1-undecylpyrrolidin-1-ium cyanide?
3-propyl-1-undecylpyrrolidin-1-ium cyanide has a molecular weight of 294.53 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-undecylpyrrolidin-1-ium cyanide is sourced from PubChem (CID 171571155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).