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Promethazine Hydrochloride

CAS: 58-33-3 | C17H21ClN2S

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 58-33-3
Molecular Formula: C17H21ClN2S
Molecular Weight: 320.88899999999995 g/mol

Names and Synonyms:

Promethazine Hydrochloride
Pipolfen
Himazin
NSC 231688
Phanergan D
Provigan
Mepergan
Prothazine
Duplamin
Anergan 50
Anergan 25
Fenazil
Prorex
Genphen
Lergigan
Remsed
Fellozine
Phenergan VC
Dorme
Phencen
Hiberna
Promasun
Phena
Promethazinium chloride
Pyrethia
Kinetosin
Romergan hydrochloride
Pipolphen
Romergan
Diprasine
Diprazin
Fenergan
Atosil
Promethazine monohydrochloride
Promethazine chloride
Phenergan
Promethazine hydrochloride
Plletia
10-[2-(Dimethylamino)propyl]phenothiazine hydrochloride
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, monohydrochloride
Phenothiazine, 10-[2-(dimethylamino)propyl]-, monohydrochloride
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, hydrochloride (1:1)

Identifiers:

SMILES:
CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl
InChI:
InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 320.89 g/mol Legacy Database
cas-canonical-smile Cl.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(C)C)C None Legacy Database
cas-inchi InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H None Legacy Database
cas-inchi-key InChIKey=XXPDBLUZJRXNNZ-UHFFFAOYSA-N None Legacy Database
cas-melting-point 230-232 °C None Legacy Database
cas-name Promethazine hydrochloride None Legacy Database
LogP 4.6612000000000045 RDKit

Molecular

Property Value Source
Molecular Weight 320.88899999999995 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 320.111397352 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 21 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 3 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 3 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 6.48 Ų RDKit

Molar

Property Value Source
Molar Refractivity 94.41000000000005 RDKit

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