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83721-33-9

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Basic Information
CAS No.: 83721-33-9
Name: 2-[2-[[5,6-Dimethyl-3-[3-(sulphonatooxy)propyl]-3H-benzothiazol-2-ylidene]methyl]-1-butenyl]-1-ethylnaphtho[1,2-d]thiazolium
Molecular Structure:
Molecular Structure of 83721-33-9 (2-[2-[[5,6-Dimethyl-3-[3-(sulphonatooxy)propyl]-3H-benzothiazol-2-ylidene]methyl]-1-butenyl]-1-ethylnaphtho[1,2-d]thiazolium)
Formula: C30H32N2O4S3
Molecular Weight: 580.78
Synonyms: Naphtho[1,2-d]thiazolium,2-[2-[[5,6-dimethyl-3-[3-(sulfooxy)propyl]-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-1-ethyl-,hydroxide, inner salt;Naphtho[1,2-d]thiazolium,2-[2-[[5,6-dimethyl-3-[3-(sulfooxy)propyl]-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-1-ethyl-,inner salt (9CI);Naphtho[1,2-d]thiazolium,2-[2-[[5,6-dimethyl-3-[3-(sulfooxy)propyl]-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-1-ethyl-,inner salt;3-[2-[2-[(1-Ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl sulfate;
EINECS: 280-562-3
PSA: 140.10000
LogP: 7.49780
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Specification

The 2-[2-[[5,6-Dimethyl-3-[3-(sulphonatooxy)propyl]-3H-benzothiazol-2-ylidene]methyl]-1-butenyl]-1-ethylnaphtho[1,2-d]thiazolium, with the CAS registry number 83721-33-9, is also known as Naphtho[1,2-d]thiazolium,2-[2-[[5,6-dimethyl-3-[3-(sulfooxy)propyl]-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-1-ethyl-,hydroxide, inner salt. Its EINECS number is 280-562-3. This chemical's molecular formula is C30H32N2O4S3 and molecular weight is 580.78. What's more, its systematic name is 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl sulfate.

Physical properties of 2-[2-[[5,6-Dimethyl-3-[3-(sulphonatooxy)propyl]-3H-benzothiazol-2-ylidene]methyl]-1-butenyl]-1-ethylnaphtho[1,2-d]thiazolium are: (1)#H bond acceptors: 6; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 135.47 Å2.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CC)C=C4N(C5=C(S4)C=C(C(=C5)C)C) CCCOS(=O)(=O)[O-]
(2)Isomeric SMILES: CC/C(=C/C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CC)/C=C\4/N(C5=C(S4)C=C(C(=C5)C); (4)C)CCCOS(=O)(=O)[O-]
(3)InChI: InChI=1S/C30H32N2O4S3/c1-5-22(18-28-31(6-2)30-24-11-8-7-10-23(24)12-13-26(30)37-28)19-29-32(14-9-15-36-39(33,34)35)25-16-20(3)21(4)17-27(25)38-29/h7-8,10-13,16-19H,5-6,9,14-15H2,1-4H3
(4)InChIKey: YPAKGQWVNWDBAZ-UHFFFAOYSA-N