CAS 121433-27-0 | 1,4,8,11-Tetraazacyclotetradecane-1,4,8-triacetic acid | CAS Number 121433-27-0

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121433-27-0 | 1,4,8,11-Tetraazacyclotetradecane-1,4,8-triacetic acid

CAS No: 121433-27-0 Catalog No: AG0014SS MDL No:

Product Description

Catalog Number:

AG0014SS

Chemical Name:

1,4,8,11-Tetraazacyclotetradecane-1,4,8-triacetic acid

CAS Number:

121433-27-0

Molecular Formula:

C16H30N4O6

Molecular Weight:

374.4326

IUPAC Name:

2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

InChI:

InChI=1S/C16H30N4O6/c21-14(22)11-18-6-2-7-20(13-16(25)26)10-9-19(12-15(23)24)5-1-3-17-4-8-18/h17H,1-13H2,(H,21,22)(H,23,24)(H,25,26)

InChI Key:

NXZALZWMPSMALQ-UHFFFAOYSA-N

SMILES:

OC(=O)CN1CCCN(CCNCCCN(CC1)CC(=O)O)CC(=O)O

Properties

Complexity:

462

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

374.217g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

374.438g/mol

Monoisotopic Mass:

374.217g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

134A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-7.7

Literature

Title	Journal
Lanthanide-based time-resolved luminescence immunoassays.	Analytical and bioanalytical chemistry 20110701
Cyclam derivatives containing three acetate pendant arms: synthesis, acid-base, metal complexation and structural studies.	Dalton transactions (Cambridge, England : 2003) 20081214