Plerixafor 8HCl (DB06809) 500mg

CAT: 0628-A10913-500Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0628-A10913-500Size:500 mg

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CAS Number

155148-31-5

Chemical Information

JM 3100

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CAS Number	155148-31-5
PubChem CID	65014
IUPAC Name	1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrochloride
Molecular Formula	C28H62Cl8N8
Molecular Weight	794.5
Topological Polar Surface Area	78.7
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	44
Formal Charge	0
Complexity	456

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl

InChI

InChI=1S/C28H54N8.8ClH/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H

InChIKey

UEUPDYPUTTUXLJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 155148-31-5

CID: 65014

Formula: C28H62Cl8N8

MW: 794.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	794.5
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	794.254665
Monoisotopic Mass	790.260566
Topological Polar Surface Area	78.7 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	456
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	9
Compound Is Canonicalized	Yes

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Plerixafor 8HCl (DB06809) 500mg

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