[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride

C13H28ClNO — CID 88636152

IUPAC[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride
SMILESC/C(=C\C[N+](C)(C)C)CCCC(C)(C)O.[Cl-]
InChIInChI=1S/C13H28NO.ClH/c1-12(9-11-14(4,5)6)8-7-10-13(2,3)15;/h9,15H,7-8,10-11H2,1-6H3;1H/q+1;/p-1/b12-9+;
InChIKeyVPUHNNUKHXRPGU-NBYYMMLRSA-M
MW249.83 g/mol
LogP-0.42
Rot. Bonds6

About [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride

[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride (PubChem CID 88636152) has the molecular formula C13H28ClNO and a molecular weight of 249.83 g/mol. Its IUPAC name is [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride
PubChem CID88636152
Molecular FormulaC13H28ClNO
Molecular Weight249.83 g/mol
Exact Mass249.19
IUPAC Name[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride
SMILESC/C(=C\C[N+](C)(C)C)CCCC(C)(C)O.[Cl-]
InChIInChI=1S/C13H28NO.ClH/c1-12(9-11-14(4,5)6)8-7-10-13(2,3)15;/h9,15H,7-8,10-11H2,1-6H3;1H/q+1;/p-1/b12-9+;
InChIKeyVPUHNNUKHXRPGU-NBYYMMLRSA-M
XLogP-0.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.83
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride?
The IUPAC name of [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride (CID 88636152) is [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride.
What is the SMILES notation for [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride?
The canonical SMILES for [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride is C/C(=C\C[N+](C)(C)C)CCCC(C)(C)O.[Cl-].
What is the InChIKey of [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride?
The InChIKey is VPUHNNUKHXRPGU-NBYYMMLRSA-M. The full InChI is InChI=1S/C13H28NO.ClH/c1-12(9-11-14(4,5)6)8-7-10-13(2,3)15;/h9,15H,7-8,10-11H2,1-6H3;1H/q+1;/p-1/b12-9+;.
What are the key properties of [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride?
[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride has a molecular weight of 249.83 g/mol, XLogP of -0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-trimethylazanium chloride is sourced from PubChem (CID 88636152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).