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DO3A (Standard)

CAT: 0804-HY-W250844RSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W250844RSize:1 Each
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CAS Number
114873-37-9
UNSPSC
12352005
Target
Reference Standards
Related Pathways
Others
Smiles
O=C(CN1CCNCCN(CCN(CC1)CC(O)=O)CC(O)=O)O
Molecular Formula
C14H26N4O6
Molecular Weight
346.38
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

1,4,7-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane

structure in first source

CAS Number114873-37-9
PubChem CID107830
IUPAC Name2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC14H26N4O6
Molecular Weight346.38
XLogP-8.4
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity403
SMILES
C1CN(CCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C14H26N4O6/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24)
InChIKey
HHLZCENAOIROSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4,7-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane
CAS: 114873-37-9
CID: 107830
Formula: C14H26N4O6
MW: 346.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.38
XLogP3-8.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass346.18523456
Monoisotopic Mass346.18523456
Topological Polar Surface Area134 Ų
Heavy Atom Count24
Formal Charge0
Complexity403
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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