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949147-44-8 | 3,6,9,15-Tetraazabicyclo[9.3.1] pentadeca-1(15),11,13-triene-4-S-(4-isothiocyanatobenzyl)-3,6,9-triacetic acid
CAS No: 949147-44-8 Catalog No: AG01FPC1 MDL No:
Product Description
Catalog Number:
AG01FPC1
Chemical Name:
3,6,9,15-Tetraazabicyclo[9.3.1] pentadeca-1(15),11,13-triene-4-S-(4-isothiocyanatobenzyl)-3,6,9-triacetic acid
CAS Number:
949147-44-8
IUPAC Name:
2-[(4S)-3,9-bis(carboxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
InChI:
InChI=1S/C25H29N5O6S/c31-23(32)14-28-8-9-29(15-24(33)34)13-22(10-18-4-6-19(7-5-18)26-17-37)30(16-25(35)36)12-21-3-1-2-20(11-28)27-21/h1-7,22H,8-16H2,(H,31,32)(H,33,34)(H,35,36)/t22-/m0/s1
InChI Key:
FSOBASOXWBKMSC-QFIPXVFZSA-N
UNII:
79XFT02E12
Properties
Complexity:
832
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
527.184g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
527.596g/mol
Monoisotopic Mass:
527.184g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.2
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