1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane

C8H16ClN4+ — CID 20713558

IUPAC1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane
SMILESCl/C=C/C[N+]12CNCN(CNC1)C2
InChIInChI=1S/C8H16ClN4/c9-2-1-3-13-6-10-4-12(8-13)5-11-7-13/h1-2,10-11H,3-8H2/q+1/b2-1+
InChIKeyLKBLOMQHSXQHJN-OWOJBTEDSA-N
MW203.70 g/mol
LogP-0.15
Rot. Bonds2

About 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane

1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane (PubChem CID 20713558) has the molecular formula C8H16ClN4+ and a molecular weight of 203.70 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane
PubChem CID20713558
Molecular FormulaC8H16ClN4+
Molecular Weight203.70 g/mol
Exact Mass203.11
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane
SMILESCl/C=C/C[N+]12CNCN(CNC1)C2
InChIInChI=1S/C8H16ClN4/c9-2-1-3-13-6-10-4-12(8-13)5-11-7-13/h1-2,10-11H,3-8H2/q+1/b2-1+
InChIKeyLKBLOMQHSXQHJN-OWOJBTEDSA-N
XLogP-0.15
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.70
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane (CID 20713558) is 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane is Cl/C=C/C[N+]12CNCN(CNC1)C2.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane?
The InChIKey is LKBLOMQHSXQHJN-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H16ClN4/c9-2-1-3-13-6-10-4-12(8-13)5-11-7-13/h1-2,10-11H,3-8H2/q+1/b2-1+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane?
1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane has a molecular weight of 203.70 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 20713558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).