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29636-96-2

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Basic Information
CAS No.: 29636-96-2
Name: 2,3,3-triMethyl-1-(3-sulfopropyl)-3H-IndoliuM,hydroxide,inner salt
Article Data: 33
Molecular Structure:
Molecular Structure of 29636-96-2 (2,3,3-triMethyl-1-(3-sulfopropyl)-3H-IndoliuM,hydroxide,inner salt)
Formula: C14H19NO3S
Molecular Weight: 281.376
Synonyms: 3H-Indolium,2,3,3-trimethyl-1-(3-sulfopropyl)-, hydroxide, inner salt (8CI);1-Sulfopropyl-2,3,3-trimethyl-3H-indolium;2,3,3-Trimethyl-1-(sulfopropyl)-3H-indolium, inner salt;
Melting Point: 126-128 °C(Solv: ethyl ether (60-29-7); methanol (67-56-1))
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Specification

The 3H-Indolium,2,3,3-trimethyl-1-(3-sulfopropyl)-, inner salt, with the CAS registry number 29636-96-2, is also known as 2,3,3-Trimethyl-1-(3-sulfopropyl)-3H-indolium,hydroxide,inner salt. This chemical's molecular formula is C14H19NO3S and molecular weight is 281.3706. Its systematic name is called 3-(2,3,3-trimethyl-3H-indolium-1-yl)propane-1-sulfonate.

Physical properties of 3H-Indolium,2,3,3-trimethyl-1-(3-sulfopropyl)-, inner salt: (1)ACD/LogP: -6.64; (2)#H bond acceptors: 4; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 68.59 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)CCC[N+]=2c1ccccc1C(C=2C)(C)C
(2)InChI: InChI=1/C14H19NO3S/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-19(16,17)18/h4-5,7-8H,6,9-10H2,1-3H3
(3)InChIKey: SWJIXAVSSKFOEY-UHFFFAOYAP