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52470-46-9 | sodium 2-({2-[(heptadecyloxy)sulfonyl]-1h-benzimidazol-1-yl}methyl)benzenesulfonate(1:1)
CAS No: 52470-46-9 Catalog No: AG006TW0 MDL No:
Product Description
Catalog Number:
AG006TW0
Chemical Name:
sodium 2-({2-[(heptadecyloxy)sulfonyl]-1h-benzimidazol-1-yl}methyl)benzenesulfonate(1:1)
CAS Number:
52470-46-9
Molecular Formula:
C31H45N2NaO6S2
Molecular Weight:
628.8186
IUPAC Name:
sodium;2-[(2-heptadecoxysulfonylbenzimidazol-1-yl)methyl]benzenesulfonate
InChI:
InChI=1S/C31H46N2O6S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-39-41(37,38)31-32-28-22-17-18-23-29(28)33(31)26-27-21-16-19-24-30(27)40(34,35)36;/h16-19,21-24H,2-15,20,25-26H2,1H3,(H,34,35,36);/q;+1/p-1
InChI Key:
FVQDVEUPGLCQSR-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCOS(=O)(=O)c1nc2c(n1Cc1ccccc1S(=O)(=O)[O-])cccc2.[Na+]
Properties
Complexity:
925
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
628.262g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
628.819g/mol
Monoisotopic Mass:
628.262g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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