bis(dodec-1-enyl)-dimethylazanium chloride

C26H52ClN — CID 74014596

IUPACbis(dodec-1-enyl)-dimethylazanium chloride
SMILESCCCCCCCCCCC=C[N+](C)(C)C=CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C26H52N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h23-26H,5-22H2,1-4H3;1H/q+1;/p-1
InChIKeyYRUCFSYUFCPONG-UHFFFAOYSA-M
MW414.16 g/mol
LogP6.16
Rot. Bonds20

About bis(dodec-1-enyl)-dimethylazanium chloride

bis(dodec-1-enyl)-dimethylazanium chloride (PubChem CID 74014596) has the molecular formula C26H52ClN and a molecular weight of 414.16 g/mol. Its IUPAC name is bis(dodec-1-enyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebis(dodec-1-enyl)-dimethylazanium chloride
PubChem CID74014596
Molecular FormulaC26H52ClN
Molecular Weight414.16 g/mol
Exact Mass413.38
IUPAC Namebis(dodec-1-enyl)-dimethylazanium chloride
SMILESCCCCCCCCCCC=C[N+](C)(C)C=CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C26H52N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h23-26H,5-22H2,1-4H3;1H/q+1;/p-1
InChIKeyYRUCFSYUFCPONG-UHFFFAOYSA-M
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.16
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dodec-1-enyl)-dimethylazanium chloride?
The IUPAC name of bis(dodec-1-enyl)-dimethylazanium chloride (CID 74014596) is bis(dodec-1-enyl)-dimethylazanium chloride.
What is the SMILES notation for bis(dodec-1-enyl)-dimethylazanium chloride?
The canonical SMILES for bis(dodec-1-enyl)-dimethylazanium chloride is CCCCCCCCCCC=C[N+](C)(C)C=CCCCCCCCCCC.[Cl-].
What is the InChIKey of bis(dodec-1-enyl)-dimethylazanium chloride?
The InChIKey is YRUCFSYUFCPONG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H52N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h23-26H,5-22H2,1-4H3;1H/q+1;/p-1.
What are the key properties of bis(dodec-1-enyl)-dimethylazanium chloride?
bis(dodec-1-enyl)-dimethylazanium chloride has a molecular weight of 414.16 g/mol, XLogP of 6.16, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodec-1-enyl)-dimethylazanium chloride is sourced from PubChem (CID 74014596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).