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

C11H24ClN4+ — CID 142212571

IUPAC1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane
SMILESCC.CC1NC[N+]2(C/C=C/Cl)CNCN1C2
InChIInChI=1S/C9H18ClN4.C2H6/c1-9-12-7-14(4-2-3-10)6-11-5-13(9)8-14;1-2/h2-3,9,11-12H,4-8H2,1H3;1-2H3/q+1;/b3-2+;
InChIKeyFRXNGHJLBIXWBN-SQQVDAMQSA-N
MW247.79 g/mol
LogP1.27
Rot. Bonds2

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

1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane (PubChem CID 142212571) has the molecular formula C11H24ClN4+ and a molecular weight of 247.79 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane
PubChem CID142212571
Molecular FormulaC11H24ClN4+
Molecular Weight247.79 g/mol
Exact Mass247.17
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane
SMILESCC.CC1NC[N+]2(C/C=C/Cl)CNCN1C2
InChIInChI=1S/C9H18ClN4.C2H6/c1-9-12-7-14(4-2-3-10)6-11-5-13(9)8-14;1-2/h2-3,9,11-12H,4-8H2,1H3;1-2H3/q+1;/b3-2+;
InChIKeyFRXNGHJLBIXWBN-SQQVDAMQSA-N
XLogP1.27
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 51.27
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;ethane?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane (CID 142212571) is 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane is CC.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;ethane?
The InChIKey is FRXNGHJLBIXWBN-SQQVDAMQSA-N. The full InChI is InChI=1S/C9H18ClN4.C2H6/c1-9-12-7-14(4-2-3-10)6-11-5-13(9)8-14;1-2/h2-3,9,11-12H,4-8H2,1H3;1-2H3/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;ethane?
1-[(E)-3-chloroprop-2-enyl]-4-methyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane;ethane has a molecular weight of 247.79 g/mol, XLogP of 1.27, 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;ethane is sourced from PubChem (CID 142212571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).