1-heptyl-1-methylpyrrol-1-ium cyanide

C13H22N2 — CID 171615710

IUPAC1-heptyl-1-methylpyrrol-1-ium cyanide
SMILESCCCCCCC[N+]1(C)C=CC=C1.[C-]#N
InChIInChI=1S/C12H22N.CN/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-2/h8-9,11-12H,3-7,10H2,1-2H3;/q+1;-1
InChIKeyVHFAPZQYDDIYJP-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.54
Rot. Bonds6

About 1-heptyl-1-methylpyrrol-1-ium cyanide

1-heptyl-1-methylpyrrol-1-ium cyanide (PubChem CID 171615710) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-heptyl-1-methylpyrrol-1-ium cyanide.

Molecular Properties

Compound Name1-heptyl-1-methylpyrrol-1-ium cyanide
PubChem CID171615710
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name1-heptyl-1-methylpyrrol-1-ium cyanide
SMILESCCCCCCC[N+]1(C)C=CC=C1.[C-]#N
InChIInChI=1S/C12H22N.CN/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-2/h8-9,11-12H,3-7,10H2,1-2H3;/q+1;-1
InChIKeyVHFAPZQYDDIYJP-UHFFFAOYSA-N
XLogP3.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.54
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'}

Analyze 1-heptyl-1-methylpyrrol-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

1-butyl-1-methylpyrrol-1-ium bromide
CID 141263825
1-hexyl-1-octylpyrrol-1-ium
CID 90987302
7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide
CID 89439503
tetradecane cyanide
CID 161257561
octane cyanide
CID 162116663
1-butyl-1-hexylpyrrol-1-ium chloride
CID 171634023
hexane dicyanide
CID 159336841
2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate
CID 58922708
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
1-butyl-1-hexylpyrrolidin-1-ium cyanide
CID 171569809
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
2-butyl-1-methyl-1-octylpyrrol-1-ium
CID 171634042

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-methylpyrrol-1-ium cyanide?
The IUPAC name of 1-heptyl-1-methylpyrrol-1-ium cyanide (CID 171615710) is 1-heptyl-1-methylpyrrol-1-ium cyanide.
What is the SMILES notation for 1-heptyl-1-methylpyrrol-1-ium cyanide?
The canonical SMILES for 1-heptyl-1-methylpyrrol-1-ium cyanide is CCCCCCC[N+]1(C)C=CC=C1.[C-]#N.
What is the InChIKey of 1-heptyl-1-methylpyrrol-1-ium cyanide?
The InChIKey is VHFAPZQYDDIYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N.CN/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-2/h8-9,11-12H,3-7,10H2,1-2H3;/q+1;-1.
What are the key properties of 1-heptyl-1-methylpyrrol-1-ium cyanide?
1-heptyl-1-methylpyrrol-1-ium cyanide has a molecular weight of 206.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-methylpyrrol-1-ium cyanide is sourced from PubChem (CID 171615710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).