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Hoechst 33342 analog 100mg

CAT: 0628-A15113-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15113-100Size:100 mg
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CAS Number
178481-68-0

Chemical Information

N,N-bis(2-chloroethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline
CAS Number178481-68-0
PubChem CID197366
IUPAC NameN,N-bis(2-chloroethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline
Molecular FormulaC32H37Cl2N7
Molecular Weight590.6
XLogP6.6
Topological Polar Surface Area67.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity784
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)CCCC6=CC=C(C=C6)N(CCCl)CCCl
InChI
InChI=1S/C32H37Cl2N7/c1-39-17-19-41(20-18-39)26-10-12-28-30(22-26)38-32(37-28)24-7-11-27-29(21-24)36-31(35-27)4-2-3-23-5-8-25(9-6-23)40(15-13-33)16-14-34/h5-12,21-22H,2-4,13-20H2,1H3,(H,35,36)(H,37,38)
InChIKey
PZEAMYHHAKUANN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,N-bis(2-chloroethyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline
CAS: 178481-68-0
CID: 197366
Formula: C32H37Cl2N7
MW: 590.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.6
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass589.2487496
Monoisotopic Mass589.2487496
Topological Polar Surface Area67.1 Ų
Heavy Atom Count41
Formal Charge0
Complexity784
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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