NO2A-Butyne

CAT: 0607-BA9908-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA9908-5Size:5 mg

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

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CAS Number

2089035-56-1

Molecular Formula

C16H26N4O5

Molecular Weight

354.40

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

NO2A-Butyne

CAS Number	2089035-56-1
PubChem CID	166162385
IUPAC Name	2-[4-[2-(but-3-ynylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
Molecular Formula	C16H26N4O5
Molecular Weight	354.40
XLogP	-5.3
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	25
Formal Charge	0
Complexity	488

SMILES

C#CCCNC(=O)CN1CCN(CCN(CC1)CC(=O)O)CC(=O)O

InChI

InChI=1S/C16H26N4O5/c1-2-3-4-17-14(21)11-18-5-7-19(12-15(22)23)9-10-20(8-6-18)13-16(24)25/h1H,3-13H2,(H,17,21)(H,22,23)(H,24,25)

InChIKey

WFJYESGWBQSSLZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2089035-56-1

CID: 166162385

Formula: C16H26N4O5

MW: 354.40

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	354.40
XLogP3	-5.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	354.19031994
Monoisotopic Mass	354.19031994
Topological Polar Surface Area	113 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	488
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