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163164-92-9 | 1,4,7,10,14,17,20,23-Octaazacyclohexacosane-1,4,7,10,14,17,20,23-octaacetic acid
CAS No: 163164-92-9 Catalog No: AG001TU9 MDL No:
Product Description
Catalog Number:
AG001TU9
Chemical Name:
1,4,7,10,14,17,20,23-Octaazacyclohexacosane-1,4,7,10,14,17,20,23-octaacetic acid
CAS Number:
163164-92-9
Molecular Formula:
C34H60N8O16
Molecular Weight:
836.8842
IUPAC Name:
2-[4,7,10,14,17,20,23-heptakis(carboxymethyl)-1,4,7,10,14,17,20,23-octazacyclohexacos-1-yl]acetic acid
InChI:
InChI=1S/C34H60N8O16/c43-27(44)19-35-3-1-4-36(20-28(45)46)8-12-40(24-32(53)54)16-18-42(26-34(57)58)14-10-38(22-30(49)50)6-2-5-37(21-29(47)48)9-13-41(25-33(55)56)17-15-39(11-7-35)23-31(51)52/h1-26H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChI Key:
YSTDZKJGYNYFTE-UHFFFAOYSA-N
SMILES:
OC(=O)CN1CCCN(CCN(CCN(CCN(CCCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
836.413g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
24
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
836.894g/mol
Monoisotopic Mass:
836.413g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
324A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-20.5
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