azanium;hexa-1,3-diene;chloride

C6H14ClN — CID 161298695

IUPACazanium;hexa-1,3-diene;chloride
SMILESC=CC=CCC.[Cl-].[NH4+]
InChIInChI=1S/C6H10.ClH.H3N/c1-3-5-6-4-2;;/h3,5-6H,1,4H2,2H3;1H;1H3
InChIKeyVHHVMLBJBZKSNF-UHFFFAOYSA-N
MW135.64 g/mol
LogP-0.48
Rot. Bonds2

About azanium;hexa-1,3-diene;chloride

azanium;hexa-1,3-diene;chloride (PubChem CID 161298695) has the molecular formula C6H14ClN and a molecular weight of 135.64 g/mol. Its IUPAC name is azanium;hexa-1,3-diene;chloride.

Molecular Properties

Compound Nameazanium;hexa-1,3-diene;chloride
PubChem CID161298695
Molecular FormulaC6H14ClN
Molecular Weight135.64 g/mol
Exact Mass135.08
IUPAC Nameazanium;hexa-1,3-diene;chloride
SMILESC=CC=CCC.[Cl-].[NH4+]
InChIInChI=1S/C6H10.ClH.H3N/c1-3-5-6-4-2;;/h3,5-6H,1,4H2,2H3;1H;1H3
InChIKeyVHHVMLBJBZKSNF-UHFFFAOYSA-N
XLogP-0.48
TPSA36.50 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.64
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cobalt;hexa-1,3-diene
CID 174676950
benzene;(3E)-hexa-1,3-diene
CID 173449950
benzene;ethane;(3Z)-hexa-1,3-diene
CID 145406592
ethane-1,2-diol;(3E)-hexa-1,3-diene
CID 87937572
icosa-1,3,5,7,9,11,13,15,17-nonaene
CID 91364807
deca-1,3,5,7-tetraene
CID 54238998
(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 173025188
docosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 91543808
(3E,6E,9E,12E,15E)-octadeca-1,3,6,9,12,15-hexaene
CID 102331083
(5E)-octa-3,5-diene
CID 173104147
pentadeca-1,3,12-triene
CID 174048351
heptadeca-1,3,14-triene
CID 54251685

Frequently Asked Questions

What is the IUPAC name of azanium;hexa-1,3-diene;chloride?
The IUPAC name of azanium;hexa-1,3-diene;chloride (CID 161298695) is azanium;hexa-1,3-diene;chloride.
What is the SMILES notation for azanium;hexa-1,3-diene;chloride?
The canonical SMILES for azanium;hexa-1,3-diene;chloride is C=CC=CCC.[Cl-].[NH4+].
What is the InChIKey of azanium;hexa-1,3-diene;chloride?
The InChIKey is VHHVMLBJBZKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.ClH.H3N/c1-3-5-6-4-2;;/h3,5-6H,1,4H2,2H3;1H;1H3.
What are the key properties of azanium;hexa-1,3-diene;chloride?
azanium;hexa-1,3-diene;chloride has a molecular weight of 135.64 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;hexa-1,3-diene;chloride is sourced from PubChem (CID 161298695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).