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Gadopiclenol Impurity 2

CAT: 1596-AR-G01877-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-G01877-02Size:25 Units
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CAS Number
311772-46-0
Molecular Formula
C26H36N4O12
Molecular Weight
596.59
API Name
Gadopiclenol

Chemical Information

Gadopiclenol Impurity 2
CAS Number311772-46-0
PubChem CID11205122
IUPAC Name2-[3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioic acid
Molecular FormulaC26H36N4O12
Molecular Weight596.6
XLogP-8
Topological Polar Surface Area246
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Heavy Atom Count42
Formal Charge0
Complexity923
SMILES
C1CN(CC2=NC(=CC=C2)CN(CCN1C(CCC(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O
InChI
InChI=1S/C26H36N4O12/c31-21(32)7-4-18(24(37)38)28-10-12-29(19(25(39)40)5-8-22(33)34)14-16-2-1-3-17(27-16)15-30(13-11-28)20(26(41)42)6-9-23(35)36/h1-3,18-20H,4-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
JNZCGQSGBPKCJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gadopiclenol Impurity 2
CAS: 311772-46-0
CID: 11205122
Formula: C26H36N4O12
MW: 596.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.6
XLogP3-8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Exact Mass596.23297260
Monoisotopic Mass596.23297260
Topological Polar Surface Area246 Ų
Heavy Atom Count42
Formal Charge0
Complexity923
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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