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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Methadol hydrochloride, Xzf6cw0cbc, Methadol hcl, Dimepheptanol hcl, 3-heptanol, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride, Unii-xzf6cw0cbc

Molecular Formula

C₂₁H₃₀ClNO

Molecular Weight

347.9 g/mol

InChI Key

GMNBUMFCZAZBQG-UHFFFAOYSA-N

1 2D Structure

Methadol Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-hydroxy-4,4-diphenylheptan-2-yl)-dimethylazanium;chloride

2.1.2 InChI

InChI=1S/C21H29NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,20,23H,5,16H2,1-4H3;1H

2.1.3 InChI Key

GMNBUMFCZAZBQG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C(CC(C)[NH+](C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Methadol Hydrochloride

2. Xzf6cw0cbc

3. Methadol Hcl

4. Dimepheptanol Hcl

5. 3-heptanol, 6-(dimethylamino)-4,4-diphenyl-, Hydrochloride

6. Unii-xzf6cw0cbc

7. Nsc 50384

8. 3-heptanol, 6-(n,n-dimethylamino)-4,4-diphenyl-, Hydrochloride

9. Benzeneethanol, Beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, Hydrochloride

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀ClNO
Molecular Weight	347.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	347.2015923 g/mol
Monoisotopic Mass	347.2015923 g/mol
Topological Polar Surface Area	24.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	311
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2