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17761-51-2

17761-51-2 | Benzonitrile, 4-[1,3-bis[[4-[bis(2-chloroethyl)amino]phenyl]methyl]hexahydro-2-pyrimidinyl]-

CAS No: 17761-51-2 Catalog No: AG0025EQ MDL No:

Product Description

Catalog Number:
AG0025EQ
Chemical Name:
Benzonitrile, 4-[1,3-bis[[4-[bis(2-chloroethyl)amino]phenyl]methyl]hexahydro-2-pyrimidinyl]-
CAS Number:
17761-51-2
Molecular Formula:
C33H39Cl4N5
Molecular Weight:
647.5083
IUPAC Name:
4-[1,3-bis[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-1,3-diazinan-2-yl]benzonitrile
InChI:
InChI=1S/C33H39Cl4N5/c34-14-20-39(21-15-35)31-10-4-28(5-11-31)25-41-18-1-19-42(33(41)30-8-2-27(24-38)3-9-30)26-29-6-12-32(13-7-29)40(22-16-36)23-17-37/h2-13,33H,1,14-23,25-26H2
InChI Key:
VGFNCOOTAVCTLD-UHFFFAOYSA-N
SMILES:
ClCCN(c1ccc(cc1)CN1CCCN(C1c1ccc(cc1)C#N)Cc1ccc(cc1)N(CCCl)CCCl)CCCl
NSC Number:
94896

Properties

Complexity:
729  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
647.193g/mol
Formal Charge:
0
Heavy Atom Count:
42  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
647.51g/mol
Monoisotopic Mass:
645.196g/mol
Rotatable Bond Count:
15  
Topological Polar Surface Area:
36.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4  

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