buta-1,3-dienyl(trimethyl)azanium bromide

C7H14BrN — CID 71380318

IUPACbuta-1,3-dienyl(trimethyl)azanium bromide
SMILESC=CC=C[N+](C)(C)C.[Br-]
InChIInChI=1S/C7H14N.BrH/c1-5-6-7-8(2,3)4;/h5-7H,1H2,2-4H3;1H/q+1;/p-1
InChIKeyBPMDYPKZJJVIOO-UHFFFAOYSA-M
MW192.10 g/mol
LogP-1.60
Rot. Bonds2

About buta-1,3-dienyl(trimethyl)azanium bromide

buta-1,3-dienyl(trimethyl)azanium bromide (PubChem CID 71380318) has the molecular formula C7H14BrN and a molecular weight of 192.10 g/mol. Its IUPAC name is buta-1,3-dienyl(trimethyl)azanium bromide.

Molecular Properties

Compound Namebuta-1,3-dienyl(trimethyl)azanium bromide
PubChem CID71380318
Molecular FormulaC7H14BrN
Molecular Weight192.10 g/mol
Exact Mass191.03
IUPAC Namebuta-1,3-dienyl(trimethyl)azanium bromide
SMILESC=CC=C[N+](C)(C)C.[Br-]
InChIInChI=1S/C7H14N.BrH/c1-5-6-7-8(2,3)4;/h5-7H,1H2,2-4H3;1H/q+1;/p-1
InChIKeyBPMDYPKZJJVIOO-UHFFFAOYSA-M
XLogP-1.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.10
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienyl(trimethyl)azanium bromide?
The IUPAC name of buta-1,3-dienyl(trimethyl)azanium bromide (CID 71380318) is buta-1,3-dienyl(trimethyl)azanium bromide.
What is the SMILES notation for buta-1,3-dienyl(trimethyl)azanium bromide?
The canonical SMILES for buta-1,3-dienyl(trimethyl)azanium bromide is C=CC=C[N+](C)(C)C.[Br-].
What is the InChIKey of buta-1,3-dienyl(trimethyl)azanium bromide?
The InChIKey is BPMDYPKZJJVIOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14N.BrH/c1-5-6-7-8(2,3)4;/h5-7H,1H2,2-4H3;1H/q+1;/p-1.
What are the key properties of buta-1,3-dienyl(trimethyl)azanium bromide?
buta-1,3-dienyl(trimethyl)azanium bromide has a molecular weight of 192.10 g/mol, XLogP of -1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienyl(trimethyl)azanium bromide is sourced from PubChem (CID 71380318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).