Plerixafor Methyl Impurity

CAT: 1596-AR-P31995-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P31995-03Size:50 Units

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CAS Number

351472-73-6

Synonyms

1- (4-Methylbenzyl) -1,4,8,11-tetraazacyclotetradecane

Molecular Formula

C18H32N4

Molecular Weight

304.48

API Name

Plerixafor

Chemical Information

1-(4-Methylbenzyl)-1,4,8,11-tetraazacyclotetradecane

CAS Number	351472-73-6
PubChem CID	460344
IUPAC Name	1-[(4-methylphenyl)methyl]-1,4,8,11-tetrazacyclotetradecane
Molecular Formula	C18H32N4
Molecular Weight	304.5
XLogP	1.3
Topological Polar Surface Area	39.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	264

SMILES

CC1=CC=C(C=C1)CN2CCCNCCNCCCNCC2

InChI

InChI=1S/C18H32N4/c1-17-4-6-18(7-5-17)16-22-14-3-10-20-12-11-19-8-2-9-21-13-15-22/h4-7,19-21H,2-3,8-16H2,1H3

InChIKey

YYKNLRGFDMOOFB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 351472-73-6

CID: 460344

Formula: C18H32N4

MW: 304.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	304.5
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	304.26269704
Monoisotopic Mass	304.26269704
Topological Polar Surface Area	39.3 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	264
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