Cb-te 2a

CAT: 0926-NMA22990-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0926-NMA22990-02Size:500 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

313229-90-2

Smiles

C1CN2CCN (CCCN (CC2) CC (=O) O) CCN (C1) CC (=O) O

Molecular Formula

C16H30N4O4

Molecular Weight

342.43 g/mol

Controlled

Chemical Information

2-[4-(Carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-11-yl]acetic acid

CAS Number	313229-90-2
PubChem CID	5255303
IUPAC Name	2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
Molecular Formula	C16H30N4O4
Molecular Weight	342.43
XLogP	-4.7
Topological Polar Surface Area	87.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	383

SMILES

C1CN2CCN(CCCN(CC2)CC(=O)O)CCN(C1)CC(=O)O

InChI

InChI=1S/C16H30N4O4/c21-15(22)13-19-5-1-3-17-7-8-18(10-11-19)4-2-6-20(12-9-17)14-16(23)24/h1-14H2,(H,21,22)(H,23,24)

InChIKey

SYFGLWDDLZQFNI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 313229-90-2

CID: 5255303

Formula: C16H30N4O4

MW: 342.43

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.43
XLogP3	-4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	342.22670545
Monoisotopic Mass	342.22670545
Topological Polar Surface Area	87.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	383
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes