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76578-90-0 | 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CAS No: 76578-90-0 Catalog No: AG00ICQZ MDL No:
Product Description
Catalog Number:
AG00ICQZ
Chemical Name:
2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CAS Number:
76578-90-0
Molecular Formula:
C14H19NO6S2
Molecular Weight:
361.4338
IUPAC Name:
2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
InChI:
InChI=1S/C14H19NO6S2/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21)
InChI Key:
IJNKOCJUWUUMCV-UHFFFAOYSA-N
SMILES:
CC1=[N+](CCCS(=O)(=O)O)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-]
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.065g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
361.427g/mol
Monoisotopic Mass:
361.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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