4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane

C14H28N+ — CID 131972509

IUPAC4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane
SMILESCC(C)[N+]12CCC(CC(C)(C)C)(CC1)C2
InChIInChI=1S/C14H28N/c1-12(2)15-8-6-14(11-15,7-9-15)10-13(3,4)5/h12H,6-11H2,1-5H3/q+1
InChIKeySYDHHBLQOKIKSI-UHFFFAOYSA-N
MW210.38 g/mol
LogP3.44
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane

4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane (PubChem CID 131972509) has the molecular formula C14H28N+ and a molecular weight of 210.38 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane
PubChem CID131972509
Molecular FormulaC14H28N+
Molecular Weight210.38 g/mol
Exact Mass210.22
IUPAC Name4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane
SMILESCC(C)[N+]12CCC(CC(C)(C)C)(CC1)C2
InChIInChI=1S/C14H28N/c1-12(2)15-8-6-14(11-15,7-9-15)10-13(3,4)5/h12H,6-11H2,1-5H3/q+1
InChIKeySYDHHBLQOKIKSI-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane (CID 131972509) is 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane is CC(C)[N+]12CCC(CC(C)(C)C)(CC1)C2.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane?
The InChIKey is SYDHHBLQOKIKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N/c1-12(2)15-8-6-14(11-15,7-9-15)10-13(3,4)5/h12H,6-11H2,1-5H3/q+1.
What are the key properties of 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane?
4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane has a molecular weight of 210.38 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 131972509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).