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68966-82-5 | 1H-Benzimidazolesulfonicacid, 2-heptadecyl-1-methyl-
CAS No: 68966-82-5 Catalog No: AG005MD2 MDL No:
Product Description
Catalog Number:
AG005MD2
Chemical Name:
1H-Benzimidazolesulfonicacid, 2-heptadecyl-1-methyl-
CAS Number:
68966-82-5
Molecular Formula:
C25H44N2O3S
Molecular Weight:
452.6935
IUPAC Name:
2-heptadecyl-3-methylbenzimidazole-4-sulfonic acid
InChI:
InChI=1S/C25H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26-22-19-18-20-23(31(28,29)30)25(22)27(24)2/h18-20H,3-17,21H2,1-2H3,(H,28,29,30)
InChI Key:
XFLRDSHXDQDWQH-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC1(Nc2c(N1C)cccc2)S(=O)(=O)O
EC Number:
273-449-5
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.292g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
450.682g/mol
Monoisotopic Mass:
450.292g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
80.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9
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