1-methylidene-5-octan-4-ylpyrazol-1-ium

C12H21N2+ — CID 123680787

IUPAC1-methylidene-5-octan-4-ylpyrazol-1-ium
SMILESC=[N+]1N=CC=C1C(CCC)CCCC
InChIInChI=1S/C12H21N2/c1-4-6-8-11(7-5-2)12-9-10-13-14(12)3/h9-11H,3-8H2,1-2H3/q+1
InChIKeyLWQVYXQOQIJGOA-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.19
Rot. Bonds6

About 1-methylidene-5-octan-4-ylpyrazol-1-ium

1-methylidene-5-octan-4-ylpyrazol-1-ium (PubChem CID 123680787) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 1-methylidene-5-octan-4-ylpyrazol-1-ium.

Molecular Properties

Compound Name1-methylidene-5-octan-4-ylpyrazol-1-ium
PubChem CID123680787
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name1-methylidene-5-octan-4-ylpyrazol-1-ium
SMILESC=[N+]1N=CC=C1C(CCC)CCCC
InChIInChI=1S/C12H21N2/c1-4-6-8-11(7-5-2)12-9-10-13-14(12)3/h9-11H,3-8H2,1-2H3/q+1
InChIKeyLWQVYXQOQIJGOA-UHFFFAOYSA-N
XLogP3.19
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylidene-5-octan-4-ylpyrazol-1-ium?
The IUPAC name of 1-methylidene-5-octan-4-ylpyrazol-1-ium (CID 123680787) is 1-methylidene-5-octan-4-ylpyrazol-1-ium.
What is the SMILES notation for 1-methylidene-5-octan-4-ylpyrazol-1-ium?
The canonical SMILES for 1-methylidene-5-octan-4-ylpyrazol-1-ium is C=[N+]1N=CC=C1C(CCC)CCCC.
What is the InChIKey of 1-methylidene-5-octan-4-ylpyrazol-1-ium?
The InChIKey is LWQVYXQOQIJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2/c1-4-6-8-11(7-5-2)12-9-10-13-14(12)3/h9-11H,3-8H2,1-2H3/q+1.
What are the key properties of 1-methylidene-5-octan-4-ylpyrazol-1-ium?
1-methylidene-5-octan-4-ylpyrazol-1-ium has a molecular weight of 193.31 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-5-octan-4-ylpyrazol-1-ium is sourced from PubChem (CID 123680787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).