(3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane

C4H9N2+ — CID 163574527

IUPAC(3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane
SMILESC[C@@H]1[C@H]2N[N+]12C
InChIInChI=1S/C4H9N2/c1-3-4-5-6(3,4)2/h3-5H,1-2H3/q+1/t3-,4+,6?/m1/s1
InChIKeyPTYDUUZPEZYWMA-SDKNWNMFSA-N
MW85.13 g/mol
LogP-0.32
Rot. Bonds

About (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane

(3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane (PubChem CID 163574527) has the molecular formula C4H9N2+ and a molecular weight of 85.13 g/mol. Its IUPAC name is (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane.

Molecular Properties

Compound Name(3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane
PubChem CID163574527
Molecular FormulaC4H9N2+
Molecular Weight85.13 g/mol
Exact Mass85.08
IUPAC Name(3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane
SMILESC[C@@H]1[C@H]2N[N+]12C
InChIInChI=1S/C4H9N2/c1-3-4-5-6(3,4)2/h3-5H,1-2H3/q+1/t3-,4+,6?/m1/s1
InChIKeyPTYDUUZPEZYWMA-SDKNWNMFSA-N
XLogP-0.32
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane?
The IUPAC name of (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane (CID 163574527) is (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane.
What is the SMILES notation for (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane?
The canonical SMILES for (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane is C[C@@H]1[C@H]2N[N+]12C.
What is the InChIKey of (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane?
The InChIKey is PTYDUUZPEZYWMA-SDKNWNMFSA-N. The full InChI is InChI=1S/C4H9N2/c1-3-4-5-6(3,4)2/h3-5H,1-2H3/q+1/t3-,4+,6?/m1/s1.
What are the key properties of (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane?
(3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane has a molecular weight of 85.13 g/mol, XLogP of -0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane is sourced from PubChem (CID 163574527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).