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Quinacrine mustard

CAT: 0926-EAA21345-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-EAA21345-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4213-45-0
Smiles
CC (CCCN (CCCl) CCCl) NC1=C2C=C (C=CC2=NC3=C1C=CC (=C3) Cl) OC.Cl.Cl
Molecular Formula
C23H30Cl5N3O
Molecular Weight
541.8 g/mol
Controlled
No

Chemical Information

Quinacrine mustard dihydrochloride
CAS Number4213-45-0
PubChem CID20193
IUPAC Name1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine;dihydrochloride
Molecular FormulaC23H30Cl5N3O
Molecular Weight541.8
Topological Polar Surface Area37.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity494
SMILES
CC(CCCN(CCCl)CCCl)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl.Cl
InChI
InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H
InChIKey
JETDZFFCRPFPDH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Quinacrine mustard dihydrochloride
CAS: 4213-45-0
CID: 20193
Formula: C23H30Cl5N3O
MW: 541.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass541.080201
Monoisotopic Mass539.083151
Topological Polar Surface Area37.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity494
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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