Metiltioninijum hlorid

Metiltioninijum hlorid
Klinički podaci

Drugs.com	chloride.html Monografija
Identifikatori
CAS broj	61-73-4^Y
ATC kod	none
PubChem	CID 6099
ChemSpider	5874^Y
ChEBI	CHEBI:6872^Y
ChEMBL	CHEMBL405110^Y
Hemijski podaci
Formula	C₁₆H₁₈ClN₃S
Molarna masa	319,852
SMILES [Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
InChI InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1^Y Key:CXKWCBBOMKCUKX-UHFFFAOYSA-M^Y

Metiltioninijum hlorid je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 319,852 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	1,6
Rastvorljivost^[2] (logS, log(mol/L))	-4,4
Polarna površina^[3] (PSA, Å²)	69,2

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.