(1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium

C4H10N2+2 — CID 163655937

IUPAC(1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium
SMILESC[N+]12CC1C2[NH3+]
InChIInChI=1S/C4H9N2/c1-6-2-3(6)4(6)5/h3-4H,2,5H2,1H3/q+1/p+1
InChIKeyZKYIGAVAWUMHBP-UHFFFAOYSA-O
MW86.14 g/mol
LogP-1.60
Rot. Bonds

About (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium

(1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium (PubChem CID 163655937) has the molecular formula C4H10N2+2 and a molecular weight of 86.14 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium
PubChem CID163655937
Molecular FormulaC4H10N2+2
Molecular Weight86.14 g/mol
Exact Mass86.08
IUPAC Name(1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium
SMILESC[N+]12CC1C2[NH3+]
InChIInChI=1S/C4H9N2/c1-6-2-3(6)4(6)5/h3-4H,2,5H2,1H3/q+1/p+1
InChIKeyZKYIGAVAWUMHBP-UHFFFAOYSA-O
XLogP-1.60
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.14
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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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Related Compounds

1-N,1-N,4-N,4-N-tetramethyl-2-azabicyclo[1.1.0]butane-1,4-diamine
CID 87111981
N-methyl-1-azabicyclo[1.1.0]butan-2-amine
CID 148300856
[2-(Aziridin-1-ylmethyl)aziridin-1-yl]methanamine
CID 156175331
(3S,4R)-1,4-dimethyl-2-aza-1-azoniabicyclo[1.1.0]butane
CID 163574527
(4R)-4-methyl-1-azabicyclo[1.1.0]butan-2-amine
CID 164037747
N,N-dimethyl-2-azabicyclo[1.1.0]butan-1-amine
CID 173175891
N,3-dimethyl-2,4-diazabicyclo[1.1.0]butan-1-amine
CID 173875024
2-Propan-2-yl-2,4-diazabicyclo[1.1.0]butane
CID 55287012
2-Butan-2-yl-2,4-diazabicyclo[1.1.0]butane
CID 55287014
1-Methyl-1-azoniabicyclo[1.1.0]butan-2-amine
CID 163655938
N-methyl-1-azabicyclo[1.1.0]butan-3-amine
CID 166475880

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium?
The IUPAC name of (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium (CID 163655937) is (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium?
The canonical SMILES for (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium is C[N+]12CC1C2[NH3+].
What is the InChIKey of (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium?
The InChIKey is ZKYIGAVAWUMHBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H9N2/c1-6-2-3(6)4(6)5/h3-4H,2,5H2,1H3/q+1/p+1.
What are the key properties of (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium?
(1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium has a molecular weight of 86.14 g/mol, XLogP of -1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium is sourced from PubChem (CID 163655937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).