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146368-08-3 | 3H-Indolium, 1-(5-carboxypentyl)-2,3,3-trimethyl-5-sulfo-, inner salt
CAS No: 146368-08-3 Catalog No: AG001DY5 MDL No:
Product Description
Catalog Number:
AG001DY5
Chemical Name:
3H-Indolium, 1-(5-carboxypentyl)-2,3,3-trimethyl-5-sulfo-, inner salt
CAS Number:
146368-08-3
Molecular Formula:
C17H23NO5S
Molecular Weight:
353.4332
IUPAC Name:
1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
InChI:
InChI=1S/C17H23NO5S/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23)
InChI Key:
VNVVCYZHLDDZFJ-UHFFFAOYSA-N
SMILES:
OC(=O)CCCCC[N+]1=C(C)C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C
Properties
Complexity:
604
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.13g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
353.433g/mol
Monoisotopic Mass:
353.13g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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