Basic information
- Name:
New methylene blue
- CAS No.:
1934-16-3
- Molecular Structure:
- Formula:
- C18H22ClN3S
- Molecular Weight:
- 347.9054
- Synonyms:
- Phenothiazin-5-ium,3,7-bis(ethylamino)-2,8-dimethyl-, chloride (1:1);Phenothiazin-5-ium, 3,7-bis(ethylamino)-2,8-dimethyl-,chloride (8CI,9CI);Basic blue 24;C.I. 52030;C.I. BasicBlue 24 (7CI);
- EINECS:
- 217-696-9
- Boiling Point:
- 100 °C at 760 mmHg
- Appearance:
- green to dark brown crystals or crystalline powder
- Safety Description:
- 24/25 Details
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Specification
The New methylene blue, with the CAS registry number 1934-16-3, is also known as Phenothiazin-5-ium, 3, 7-bis(ethylamino)-2, 8-dimethyl-, chloride (1:1). Its EINECS registry number is 217-696-9. This chemical's molecular formula is C18H22ClN3S and molecular weight is 347.91. What's more, its IUPAC name is Ethyl-[7-(ethylamino)-2, 8-dimethylphenothiazin-3-ylidene]azanium chloride. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from contact with oxidant. During using it, you should avoid contacting with skin and eyes.
Physical properties about New methylene blue are: (1)H-Bond Donor: 2; (2)H-Bond Acceptor: 3; (3)Rotatable Bond Count: 3; (4)Exact Mass: 347.122296; (5)MonoIsotopic Mass: 347.122296; (6)Topological Polar Surface Area: 63.7; (7)Heavy Atom Count: 23; (8)Formal Charge: 0; (9)Complexity: 516; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.
You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].Cc1cc2nc3cc(C)c(cc3[s+]c2cc1NCC)NCC
(2) InChI: InChI=1/C18H22N3S.ClH/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;/h7-10,19-20H,5-6H2,1-4H3;1H/q+1;/p-1
(3) InChIKey: NZYCYASKVWSANA-REWHXWOFAR