1-methyl-1-undecylpyrrolidin-1-ium cyanide

C17H34N2 — CID 171570218

IUPAC1-methyl-1-undecylpyrrolidin-1-ium cyanide
SMILESCCCCCCCCCCC[N+]1(C)CCCC1.[C-]#N
InChIInChI=1S/C16H34N.CN/c1-3-4-5-6-7-8-9-10-11-14-17(2)15-12-13-16-17;1-2/h3-16H2,1-2H3;/q+1;-1
InChIKeyUNZMBQHXVBKFBU-UHFFFAOYSA-N
MW266.47 g/mol
LogP4.85
Rot. Bonds10

About 1-methyl-1-undecylpyrrolidin-1-ium cyanide

1-methyl-1-undecylpyrrolidin-1-ium cyanide (PubChem CID 171570218) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 1-methyl-1-undecylpyrrolidin-1-ium cyanide.

Molecular Properties

Compound Name1-methyl-1-undecylpyrrolidin-1-ium cyanide
PubChem CID171570218
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name1-methyl-1-undecylpyrrolidin-1-ium cyanide
SMILESCCCCCCCCCCC[N+]1(C)CCCC1.[C-]#N
InChIInChI=1S/C16H34N.CN/c1-3-4-5-6-7-8-9-10-11-14-17(2)15-12-13-16-17;1-2/h3-16H2,1-2H3;/q+1;-1
InChIKeyUNZMBQHXVBKFBU-UHFFFAOYSA-N
XLogP4.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bromide
CID 156595016
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
CID 156717813
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-undecylpyrrolidin-1-ium cyanide?
The IUPAC name of 1-methyl-1-undecylpyrrolidin-1-ium cyanide (CID 171570218) is 1-methyl-1-undecylpyrrolidin-1-ium cyanide.
What is the SMILES notation for 1-methyl-1-undecylpyrrolidin-1-ium cyanide?
The canonical SMILES for 1-methyl-1-undecylpyrrolidin-1-ium cyanide is CCCCCCCCCCC[N+]1(C)CCCC1.[C-]#N.
What is the InChIKey of 1-methyl-1-undecylpyrrolidin-1-ium cyanide?
The InChIKey is UNZMBQHXVBKFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N.CN/c1-3-4-5-6-7-8-9-10-11-14-17(2)15-12-13-16-17;1-2/h3-16H2,1-2H3;/q+1;-1.
What are the key properties of 1-methyl-1-undecylpyrrolidin-1-ium cyanide?
1-methyl-1-undecylpyrrolidin-1-ium cyanide has a molecular weight of 266.47 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-undecylpyrrolidin-1-ium cyanide is sourced from PubChem (CID 171570218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).