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16757-47-4 | Phenol, 2-[1,3-bis[[4-[bis(2-chloroethyl)amino]phenyl]methyl]hexahydro-2-pyrimidinyl]-4-nitro-
CAS No: 16757-47-4 Catalog No: AG001XH0 MDL No:
Product Description
Catalog Number:
AG001XH0
Chemical Name:
Phenol, 2-[1,3-bis[[4-[bis(2-chloroethyl)amino]phenyl]methyl]hexahydro-2-pyrimidinyl]-4-nitro-
CAS Number:
16757-47-4
Molecular Formula:
C32H39Cl4N5O3
Molecular Weight:
683.4958
IUPAC Name:
2-[1,3-bis[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-1,3-diazinan-2-yl]-4-nitrophenol
InChI:
InChI=1S/C32H39Cl4N5O3/c33-12-18-37(19-13-34)27-6-2-25(3-7-27)23-39-16-1-17-40(32(39)30-22-29(41(43)44)10-11-31(30)42)24-26-4-8-28(9-5-26)38(20-14-35)21-15-36/h2-11,22,32,42H,1,12-21,23-24H2
InChI Key:
RJEHJKLRNAYANU-UHFFFAOYSA-N
SMILES:
ClCCN(c1ccc(cc1)CN1CCCN(C1c1cc(ccc1O)[N+](=O)[O-])Cc1ccc(cc1)N(CCCl)CCCl)CCCl
Properties
Complexity:
770
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
683.178g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
683.496g/mol
Monoisotopic Mass:
681.181g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
79A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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