CAS 136825-96-2 | Benzo[a]phenothiazin-7-ium, 9-(diethylamino)-5-(ethylamino)-, chloride (1:1) | CAS Number 136825-96-2

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136825-96-2 | Benzo[a]phenothiazin-7-ium, 9-(diethylamino)-5-(ethylamino)-, chloride (1:1)

CAS No: 136825-96-2 Catalog No: AG0012EP MDL No:

Product Description

Catalog Number:

AG0012EP

Chemical Name:

Benzo[a]phenothiazin-7-ium, 9-(diethylamino)-5-(ethylamino)-, chloride (1:1)

CAS Number:

136825-96-2

Molecular Formula:

C22H24ClN3S

Molecular Weight:

397.9641

IUPAC Name:

5-N,9-N,9-N-triethyl-12H-benzo[a]phenothiazin-12-ium-5,9-diamine

InChI:

InChI=1S/C22H25N3S/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3/h7-14,23-24H,4-6H2,1-3H3/p+1

InChI Key:

ARJSERYGGDKOCQ-UHFFFAOYSA-O

SMILES:

CCNc1cc2[s+]c3cc(ccc3nc2c2c1cccc2)N(CC)CC.[Cl-]

Properties

Complexity:

455

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

364.185g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

364.531g/mol

Monoisotopic Mass:

364.185g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

57.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

6.1

Literature

Title	Journal
Killing hypoxic cell populations in a 3D tumor model with EtNBS-PDT.	PloS one 20110101
Real-time fluorescence monitoring of phenothiazinium photosensitizers and their anti-mycobacterial photodynamic activity against Mycobacterium bovis BCG in in vitro and in vivo models of localized infection.	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 20071001