1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane

C9H18N+ — CID 59226180

IUPAC1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane
SMILESCC(C)[N+]12CCC(CC1)C2
InChIInChI=1S/C9H18N/c1-8(2)10-5-3-9(7-10)4-6-10/h8-9H,3-7H2,1-2H3/q+1
InChIKeyKFNGFROYEKCVLW-UHFFFAOYSA-N
MW140.25 g/mol
LogP1.64
Rot. Bonds1

About 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane

1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane (PubChem CID 59226180) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane
PubChem CID59226180
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane
SMILESCC(C)[N+]12CCC(CC1)C2
InChIInChI=1S/C9H18N/c1-8(2)10-5-3-9(7-10)4-6-10/h8-9H,3-7H2,1-2H3/q+1
InChIKeyKFNGFROYEKCVLW-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane (CID 59226180) is 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane is CC(C)[N+]12CCC(CC1)C2.
What is the InChIKey of 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane?
The InChIKey is KFNGFROYEKCVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N/c1-8(2)10-5-3-9(7-10)4-6-10/h8-9H,3-7H2,1-2H3/q+1.
What are the key properties of 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane?
1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane has a molecular weight of 140.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 59226180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).