2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide

C15H26N2 — CID 171616022

IUPAC2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide
SMILESCCCCCCCCC[NH+]1C=CC=C1C.[C-]#N
InChIInChI=1S/C14H25N.CN/c1-3-4-5-6-7-8-9-12-15-13-10-11-14(15)2;1-2/h10-11,13H,3-9,12H2,1-2H3;/q;-1/p+1
InChIKeyIZVAVIMNNACNQH-UHFFFAOYSA-O
MW234.39 g/mol
LogP3.15
Rot. Bonds8

About 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide

2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide (PubChem CID 171616022) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide.

Molecular Properties

Compound Name2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide
PubChem CID171616022
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide
SMILESCCCCCCCCC[NH+]1C=CC=C1C.[C-]#N
InChIInChI=1S/C14H25N.CN/c1-3-4-5-6-7-8-9-12-15-13-10-11-14(15)2;1-2/h10-11,13H,3-9,12H2,1-2H3;/q;-1/p+1
InChIKeyIZVAVIMNNACNQH-UHFFFAOYSA-O
XLogP3.15
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.15
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

2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide
CID 171615498
2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
CID 171616055
1-butyl-2-ethyl-1H-pyrrol-1-ium cyanide
CID 171616162
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
CID 171616133
2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
CID 171615349
1-hexadecyl-1H-pyrrol-1-ium chloride
CID 141483333
octane cyanide
CID 162116663
tetradecane cyanide
CID 161257561
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616178
hexane dicyanide
CID 159336841
1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide?
The IUPAC name of 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide (CID 171616022) is 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide.
What is the SMILES notation for 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide?
The canonical SMILES for 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide is CCCCCCCCC[NH+]1C=CC=C1C.[C-]#N.
What is the InChIKey of 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide?
The InChIKey is IZVAVIMNNACNQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25N.CN/c1-3-4-5-6-7-8-9-12-15-13-10-11-14(15)2;1-2/h10-11,13H,3-9,12H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide?
2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide has a molecular weight of 234.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide is sourced from PubChem (CID 171616022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).