1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane

C9H18ClN4+ — CID 142212572

IUPAC1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane
SMILESCC1NC[N+]2(C/C=C/Cl)CNCN1C2
InChIInChI=1S/C9H18ClN4/c1-9-12-7-14(4-2-3-10)6-11-5-13(9)8-14/h2-3,9,11-12H,4-8H2,1H3/q+1/b3-2+
InChIKeyXHIRUOLUFCZYQM-NSCUHMNNSA-N
MW217.72 g/mol
LogP0.24
Rot. Bonds2

About 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane

1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane (PubChem CID 142212572) has the molecular formula C9H18ClN4+ and a molecular weight of 217.72 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane
PubChem CID142212572
Molecular FormulaC9H18ClN4+
Molecular Weight217.72 g/mol
Exact Mass217.12
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane
SMILESCC1NC[N+]2(C/C=C/Cl)CNCN1C2
InChIInChI=1S/C9H18ClN4/c1-9-12-7-14(4-2-3-10)6-11-5-13(9)8-14/h2-3,9,11-12H,4-8H2,1H3/q+1/b3-2+
InChIKeyXHIRUOLUFCZYQM-NSCUHMNNSA-N
XLogP0.24
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 50.24
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]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane (CID 142212572) is 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane is CC1NC[N+]2(C/C=C/Cl)CNCN1C2.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane?
The InChIKey is XHIRUOLUFCZYQM-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H18ClN4/c1-9-12-7-14(4-2-3-10)6-11-5-13(9)8-14/h2-3,9,11-12H,4-8H2,1H3/q+1/b3-2+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane?
1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane has a molecular weight of 217.72 g/mol, XLogP of 0.24, 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]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 142212572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).