triethyl-[(E)-4-methylhex-2-enyl]azanium bromide

C13H28BrN — CID 19848215

IUPACtriethyl-[(E)-4-methylhex-2-enyl]azanium bromide
SMILESCCC(C)/C=C/C[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C13H28N.BrH/c1-6-13(5)11-10-12-14(7-2,8-3)9-4;/h10-11,13H,6-9,12H2,1-5H3;1H/q+1;/p-1/b11-10+;
InChIKeySOQRLDFYMCWKEC-ASTDGNLGSA-M
MW278.28 g/mol
LogP0.47
Rot. Bonds7

About triethyl-[(E)-4-methylhex-2-enyl]azanium bromide

triethyl-[(E)-4-methylhex-2-enyl]azanium bromide (PubChem CID 19848215) has the molecular formula C13H28BrN and a molecular weight of 278.28 g/mol. Its IUPAC name is triethyl-[(E)-4-methylhex-2-enyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[(E)-4-methylhex-2-enyl]azanium bromide
PubChem CID19848215
Molecular FormulaC13H28BrN
Molecular Weight278.28 g/mol
Exact Mass277.14
IUPAC Nametriethyl-[(E)-4-methylhex-2-enyl]azanium bromide
SMILESCCC(C)/C=C/C[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C13H28N.BrH/c1-6-13(5)11-10-12-14(7-2,8-3)9-4;/h10-11,13H,6-9,12H2,1-5H3;1H/q+1;/p-1/b11-10+;
InChIKeySOQRLDFYMCWKEC-ASTDGNLGSA-M
XLogP0.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 triethyl-[(E)-4-methylhex-2-enyl]azanium bromide?
The IUPAC name of triethyl-[(E)-4-methylhex-2-enyl]azanium bromide (CID 19848215) is triethyl-[(E)-4-methylhex-2-enyl]azanium bromide.
What is the SMILES notation for triethyl-[(E)-4-methylhex-2-enyl]azanium bromide?
The canonical SMILES for triethyl-[(E)-4-methylhex-2-enyl]azanium bromide is CCC(C)/C=C/C[N+](CC)(CC)CC.[Br-].
What is the InChIKey of triethyl-[(E)-4-methylhex-2-enyl]azanium bromide?
The InChIKey is SOQRLDFYMCWKEC-ASTDGNLGSA-M. The full InChI is InChI=1S/C13H28N.BrH/c1-6-13(5)11-10-12-14(7-2,8-3)9-4;/h10-11,13H,6-9,12H2,1-5H3;1H/q+1;/p-1/b11-10+;.
What are the key properties of triethyl-[(E)-4-methylhex-2-enyl]azanium bromide?
triethyl-[(E)-4-methylhex-2-enyl]azanium bromide has a molecular weight of 278.28 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(E)-4-methylhex-2-enyl]azanium bromide is sourced from PubChem (CID 19848215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).