Benzalkonii Chloridum

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Also known as: Usaf el-78, Benzenemethanamine, n,n-dimethyl-, hydrochloride, 7olc3t9928, Einecs 217-509-0, Benzylamine, dimethyl-, hydrochloride, Unii-7olc3t9928

Molecular Formula

C₉H₁₄ClN

Molecular Weight

171.67 g/mol

InChI Key

CADWTSSKOVRVJC-UHFFFAOYSA-N

1 2D Structure

Benzalkonii Chloridum

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl(dimethyl)azanium;chloride

2.1.2 InChI

InChI=1S/C9H13N.ClH/c1-10(2)8-9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H

2.1.3 InChI Key

CADWTSSKOVRVJC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C[NH+](C)CC1=CC=CC=C1.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Usaf El-78

2. Benzenemethanamine, N,n-dimethyl-, Hydrochloride

3. 7olc3t9928

4. Einecs 217-509-0

5. Benzylamine, Dimethyl-, Hydrochloride

6. Unii-7olc3t9928

7. Schembl22132

8. Dimethyl Benzyl Ammonium Chloride

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄ClN
Molecular Weight	171.67 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	171.0814771 g/mol
Monoisotopic Mass	171.0814771 g/mol
Topological Polar Surface Area	4.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	82.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2