bis(but-3-enyl)azanium chloride

C8H16ClN — CID 87241762

IUPACbis(but-3-enyl)azanium chloride
SMILESC=CCC[NH2+]CCC=C.[Cl-]
InChIInChI=1S/C8H15N.ClH/c1-3-5-7-9-8-6-4-2;/h3-4,9H,1-2,5-8H2;1H
InChIKeyXEKQNULQIOGBEW-UHFFFAOYSA-N
MW161.68 g/mol
LogP-2.29
Rot. Bonds6

About bis(but-3-enyl)azanium chloride

bis(but-3-enyl)azanium chloride (PubChem CID 87241762) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is bis(but-3-enyl)azanium chloride.

Molecular Properties

Compound Namebis(but-3-enyl)azanium chloride
PubChem CID87241762
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Namebis(but-3-enyl)azanium chloride
SMILESC=CCC[NH2+]CCC=C.[Cl-]
InChIInChI=1S/C8H15N.ClH/c1-3-5-7-9-8-6-4-2;/h3-4,9H,1-2,5-8H2;1H
InChIKeyXEKQNULQIOGBEW-UHFFFAOYSA-N
XLogP-2.29
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
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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Related Compounds

platinum;prop-2-ene-1-thiol
CID 174777165
CID 22572570
CID 22572570
heptacosa-1,26-diene
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(5E)-deca-1,5,9-triene
CID 5362636
heptadeca-1,16-diene
CID 6429392
but-3-enyl(trihydroxy)silane;hexakis(yttrium)
CID 20700315
bis(2-ethenylsulfonylethyl)azanium chloride
CID 173330031
(111C)pent-1-ene
CID 177423582
CID 19809750
CID 19809750
but-3-enylazanium
CID 6992082
hex-1-ene;zirconium(4+);dichloride
CID 157382882
pentyl(prop-2-enyl)azanium chloride
CID 87130564

Frequently Asked Questions

What is the IUPAC name of bis(but-3-enyl)azanium chloride?
The IUPAC name of bis(but-3-enyl)azanium chloride (CID 87241762) is bis(but-3-enyl)azanium chloride.
What is the SMILES notation for bis(but-3-enyl)azanium chloride?
The canonical SMILES for bis(but-3-enyl)azanium chloride is C=CCC[NH2+]CCC=C.[Cl-].
What is the InChIKey of bis(but-3-enyl)azanium chloride?
The InChIKey is XEKQNULQIOGBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.ClH/c1-3-5-7-9-8-6-4-2;/h3-4,9H,1-2,5-8H2;1H.
What are the key properties of bis(but-3-enyl)azanium chloride?
bis(but-3-enyl)azanium chloride has a molecular weight of 161.68 g/mol, XLogP of -2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-enyl)azanium chloride is sourced from PubChem (CID 87241762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).