N-dodec-6-enylpropanenitrilium

C15H28N+ — CID 123458890

IUPACN-dodec-6-enylpropanenitrilium
SMILESCCC#[N+]CCCCCC=CCCCCC
InChIInChI=1S/C15H28N/c1-3-5-6-7-8-9-10-11-12-13-15-16-14-4-2/h8-9H,3-7,10-13,15H2,1-2H3/q+1
InChIKeyPKIYLEWCCOIFHR-UHFFFAOYSA-N
MW222.40 g/mol
LogP5.43
Rot. Bonds9

About N-dodec-6-enylpropanenitrilium

N-dodec-6-enylpropanenitrilium (PubChem CID 123458890) has the molecular formula C15H28N+ and a molecular weight of 222.40 g/mol. Its IUPAC name is N-dodec-6-enylpropanenitrilium.

Molecular Properties

Compound NameN-dodec-6-enylpropanenitrilium
PubChem CID123458890
Molecular FormulaC15H28N+
Molecular Weight222.40 g/mol
Exact Mass222.22
IUPAC NameN-dodec-6-enylpropanenitrilium
SMILESCCC#[N+]CCCCCC=CCCCCC
InChIInChI=1S/C15H28N/c1-3-5-6-7-8-9-10-11-12-13-15-16-14-4-2/h8-9H,3-7,10-13,15H2,1-2H3/q+1
InChIKeyPKIYLEWCCOIFHR-UHFFFAOYSA-N
XLogP5.43
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dodec-6-enylpropanenitrilium?
The IUPAC name of N-dodec-6-enylpropanenitrilium (CID 123458890) is N-dodec-6-enylpropanenitrilium.
What is the SMILES notation for N-dodec-6-enylpropanenitrilium?
The canonical SMILES for N-dodec-6-enylpropanenitrilium is CCC#[N+]CCCCCC=CCCCCC.
What is the InChIKey of N-dodec-6-enylpropanenitrilium?
The InChIKey is PKIYLEWCCOIFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N/c1-3-5-6-7-8-9-10-11-12-13-15-16-14-4-2/h8-9H,3-7,10-13,15H2,1-2H3/q+1.
What are the key properties of N-dodec-6-enylpropanenitrilium?
N-dodec-6-enylpropanenitrilium has a molecular weight of 222.40 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodec-6-enylpropanenitrilium is sourced from PubChem (CID 123458890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).