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16318-87-9 | 1-Butanesulfonic acid, 4-[(4-amino-3-methylphenyl)butylamino]-
CAS No: 16318-87-9 Catalog No: AG001TUE MDL No:
Product Description
Catalog Number:
AG001TUE
Chemical Name:
1-Butanesulfonic acid, 4-[(4-amino-3-methylphenyl)butylamino]-
CAS Number:
16318-87-9
Molecular Formula:
C15H26N2O3S
Molecular Weight:
314.4435
IUPAC Name:
4-(4-amino-N-butyl-3-methylanilino)butane-1-sulfonic acid
InChI:
InChI=1S/C15H26N2O3S/c1-3-4-9-17(10-5-6-11-21(18,19)20)14-7-8-15(16)13(2)12-14/h7-8,12H,3-6,9-11,16H2,1-2H3,(H,18,19,20)
InChI Key:
QTAOWEXRKVVCES-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1C)CCCCNCCCCS(=O)(=O)O
EC Number:
240-395-9
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.166g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
314.444g/mol
Monoisotopic Mass:
314.166g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
92A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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