1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane

C9H18N+ — CID 123165184

IUPAC1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane
SMILESCC(C)C1(C)C2(C)C[N+]21C
InChIInChI=1S/C9H18N/c1-7(2)9(4)8(3)6-10(8,9)5/h7H,6H2,1-5H3/q+1
InChIKeyDKWKEXDUQVJMAU-UHFFFAOYSA-N
MW140.25 g/mol
LogP1.63
Rot. Bonds1

About 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane

1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane (PubChem CID 123165184) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane.

Molecular Properties

Compound Name1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane
PubChem CID123165184
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane
SMILESCC(C)C1(C)C2(C)C[N+]21C
InChIInChI=1S/C9H18N/c1-7(2)9(4)8(3)6-10(8,9)5/h7H,6H2,1-5H3/q+1
InChIKeyDKWKEXDUQVJMAU-UHFFFAOYSA-N
XLogP1.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane?
The IUPAC name of 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane (CID 123165184) is 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane.
What is the SMILES notation for 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane?
The canonical SMILES for 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane is CC(C)C1(C)C2(C)C[N+]21C.
What is the InChIKey of 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane?
The InChIKey is DKWKEXDUQVJMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N/c1-7(2)9(4)8(3)6-10(8,9)5/h7H,6H2,1-5H3/q+1.
What are the key properties of 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane?
1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane has a molecular weight of 140.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-2-propan-2-yl-1-azoniabicyclo[1.1.0]butane is sourced from PubChem (CID 123165184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).