(3-Bromopropyl)trimethylammonium bromide

• CAS: 3779-42-8
• Catalog Number: ACM3779428-1
• Category: Other Products
• Molecular Weight: 261
• Molecular Formula: C6H15Br2N
• Synonyms: 3-Bromo-N,N,N-trimethylpropan-1-aminium bromide
• IUPAC Name: 3-Bromopropyl(trimethyl)azanium;bromide
• Canonical SMILES: C[N+](C)(C)CCCBr.[Br-]
• InChI: InChI=1S/C6H15BrN.BrH/c1-8(2,3)6-4-5-7;/h4-6H2,1-3H3;1H/q+1;/p-1
• InChI Key: NNZGNZHUGJAKKT-UHFFFAOYSA-M
• Melting Point: 210 °C
• Solubility: Slightly soluble in DMSO and methanol
• Appearance: Yellow paste
• Storage: Inert atmosphere, Room Temperature
• Complexity: 56
• Covalently-Bonded Unit Count: 2
• Exact Mass: 260.95508
• Hazard Statements: Xi
• Heavy Atom Count: 9
• Monoisotopic Mass: 258.95712
• Safety Description: 26-37/39
• Supplemental Hazard Statements: H315-H319-H335
• Symbol: GHS07
• Topological Polar Surface Area: 0 Ų

Custom Q&A

What is the molecular formula of (3-Bromopropyl)trimethylammonium bromide?

The molecular formula is C6H15Br2N.

When was the compound first created?

The compound was first created on August 8, 2005.

What is the IUPAC name of the compound?

The IUPAC name is 3-bromopropyl(trimethyl)azanium;bromide.

What is the InChI of the compound?

The InChI is InChI=1S/C6H15BrN.BrH/c1-8(2,3)6-4-5-7;/h4-6H2,1-3H3;1H/q+1;/p-1.

What is the molecular weight of the compound?

The molecular weight is 261.00 g/mol.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many rotatable bond counts does the compound have?

The compound has 3 rotatable bond counts.

What is the exact mass of the compound?

The exact mass is 260.95508 g/mol.

How many defined atom stereocenter counts does the compound have?

The compound has 0 defined atom stereocenter counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 109-64-8
• 75-50-3

• 3779-42-8

Reference: [1] Patent: US9452425, 2016, B2, . Location in patent: Page/Page column 32

Upstream Synthesis Route 2

• 28525-32-8

• 3779-42-8

Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 3, p. 411 - 418

Upstream Synthesis Route 3

• 6701-82-2

• 3779-42-8

Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1987, vol. 36, # 11, p. 2281 - 2286[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1987, # 11, p. 2458 - 2463

Downstream Synthesis Route 1

• 4119-48-6
• 3779-42-8

• 23251-46-9

Reference: [1]Journal of the American Chemical Society,1969,vol. 91,p. 5136 - 5150

* For details of the synthesis route, please refer to the original source to ensure accuracy.