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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Homochlorcyclizine hcl, 24342-55-0, 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepan-4-ium;chloride, Homochlorcyclizine hydrochloride [jan], 1-(p-chloro-alpha-phenylbenzyl)hexahydro-4-methyl-1h-1,4-diazepine hydrochloride, 1h-1,4-diazepine, 1-((4-chlorophenyl)phenylmethyl)hexahydro-4-methyl-, hydrochloride

Molecular Formula

C₁₉H₂₄Cl₂N₂

Molecular Weight

351.3 g/mol

InChI Key

BDIJPBVLZALCFW-UHFFFAOYSA-N

1 2D Structure

Homochlorcyclizine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepan-4-ium;chloride

2.1.2 InChI

InChI=1S/C19H23ClN2.ClH/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17;/h2-4,6-11,19H,5,12-15H2,1H3;1H

2.1.3 InChI Key

BDIJPBVLZALCFW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C[NH+]1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Homochlorcyclizine Hcl

2. 24342-55-0

3. 1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepan-4-ium;chloride

4. Homochlorcyclizine Hydrochloride [jan]

5. 1-(p-chloro-alpha-phenylbenzyl)hexahydro-4-methyl-1h-1,4-diazepine Hydrochloride

6. 1h-1,4-diazepine, 1-((4-chlorophenyl)phenylmethyl)hexahydro-4-methyl-, Hydrochloride

7. 1h-1,4-diazepine, 1-(p-chloro-alpha-phenylbenzyl)hexahydro-4-methyl-, Hydrochloride

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₄Cl₂N₂
Molecular Weight	351.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	350.1316542 g/mol
Monoisotopic Mass	350.1316542 g/mol
Topological Polar Surface Area	7.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	321
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2