(1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne

C6H9N2+ — CID 67920062

IUPAC(1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne
SMILESCN1C[C@@H]2C[C@H]1C#[N+]2
InChIInChI=1S/C6H9N2/c1-8-4-5-2-6(8)3-7-5/h5-6H,2,4H2,1H3/q+1/t5-,6-/m0/s1
InChIKeyHIMGORGBNSEUHF-WDSKDSINSA-N
MW109.15 g/mol
LogP0.41
Rot. Bonds

About (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne

(1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne (PubChem CID 67920062) has the molecular formula C6H9N2+ and a molecular weight of 109.15 g/mol. Its IUPAC name is (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne.

Molecular Properties

Compound Name(1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne
PubChem CID67920062
Molecular FormulaC6H9N2+
Molecular Weight109.15 g/mol
Exact Mass109.08
IUPAC Name(1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne
SMILESCN1C[C@@H]2C[C@H]1C#[N+]2
InChIInChI=1S/C6H9N2/c1-8-4-5-2-6(8)3-7-5/h5-6H,2,4H2,1H3/q+1/t5-,6-/m0/s1
InChIKeyHIMGORGBNSEUHF-WDSKDSINSA-N
XLogP0.41
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne?
The IUPAC name of (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne (CID 67920062) is (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne.
What is the SMILES notation for (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne?
The canonical SMILES for (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne is CN1C[C@@H]2C[C@H]1C#[N+]2.
What is the InChIKey of (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne?
The InChIKey is HIMGORGBNSEUHF-WDSKDSINSA-N. The full InChI is InChI=1S/C6H9N2/c1-8-4-5-2-6(8)3-7-5/h5-6H,2,4H2,1H3/q+1/t5-,6-/m0/s1.
What are the key properties of (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne?
(1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne has a molecular weight of 109.15 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-methyl-5-aza-2-azoniabicyclo[2.2.1]hept-2-yne is sourced from PubChem (CID 67920062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).