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32634-39-2 | 1H-Benzimidazolium,5-(ethoxycarbonyl)-1-ethyl-2-methyl-3-(3-sulfopropyl)-, inner salt
CAS No: 32634-39-2 Catalog No: AG007F5P MDL No:MFCD00387477
Product Description
Catalog Number:
AG007F5P
Chemical Name:
1H-Benzimidazolium,5-(ethoxycarbonyl)-1-ethyl-2-methyl-3-(3-sulfopropyl)-, inner salt
CAS Number:
32634-39-2
Molecular Formula:
C16H22N2O5S
Molecular Weight:
354.4213
MDL Number:
MFCD00387477
IUPAC Name:
3-(6-ethoxycarbonyl-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate
InChI:
InChI=1S/C16H22N2O5S/c1-4-17-12(3)18(9-6-10-24(20,21)22)15-11-13(7-8-14(15)17)16(19)23-5-2/h7-8,11H,4-6,9-10H2,1-3H3
InChI Key:
JCCIQGDNNSRLTI-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(n2CC)C
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.125g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
354.421g/mol
Monoisotopic Mass:
354.125g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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