bis(but-3-enylidene)azanium chloride

C8H12ClN — CID 88516712

IUPACbis(but-3-enylidene)azanium chloride
SMILESC=CCC=[N+]=CCC=C.[Cl-]
InChIInChI=1S/C8H12N.ClH/c1-3-5-7-9-8-6-4-2;/h3-4,7-8H,1-2,5-6H2;1H/q+1;/p-1
InChIKeyOBTOQTJOKRMPEM-UHFFFAOYSA-M
MW157.64 g/mol
LogP-1.65
Rot. Bonds4

About bis(but-3-enylidene)azanium chloride

bis(but-3-enylidene)azanium chloride (PubChem CID 88516712) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is bis(but-3-enylidene)azanium chloride.

Molecular Properties

Compound Namebis(but-3-enylidene)azanium chloride
PubChem CID88516712
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Namebis(but-3-enylidene)azanium chloride
SMILESC=CCC=[N+]=CCC=C.[Cl-]
InChIInChI=1S/C8H12N.ClH/c1-3-5-7-9-8-6-4-2;/h3-4,7-8H,1-2,5-6H2;1H/q+1;/p-1
InChIKeyOBTOQTJOKRMPEM-UHFFFAOYSA-M
XLogP-1.65
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(but-3-enylidene)azanium chloride?
The IUPAC name of bis(but-3-enylidene)azanium chloride (CID 88516712) is bis(but-3-enylidene)azanium chloride.
What is the SMILES notation for bis(but-3-enylidene)azanium chloride?
The canonical SMILES for bis(but-3-enylidene)azanium chloride is C=CCC=[N+]=CCC=C.[Cl-].
What is the InChIKey of bis(but-3-enylidene)azanium chloride?
The InChIKey is OBTOQTJOKRMPEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N.ClH/c1-3-5-7-9-8-6-4-2;/h3-4,7-8H,1-2,5-6H2;1H/q+1;/p-1.
What are the key properties of bis(but-3-enylidene)azanium chloride?
bis(but-3-enylidene)azanium chloride has a molecular weight of 157.64 g/mol, XLogP of -1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-enylidene)azanium chloride is sourced from PubChem (CID 88516712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).