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123219-87-4 | 1,4-Butanediamine, N,N'-bis[3-[(1-nitro-9-acridinyl)amino]propyl]- (9CI)
CAS No: 123219-87-4 Catalog No: AG000K6N MDL No:
Product Description
Catalog Number:
AG000K6N
Chemical Name:
1,4-Butanediamine, N,N'-bis[3-[(1-nitro-9-acridinyl)amino]propyl]- (9CI)
CAS Number:
123219-87-4
Molecular Formula:
C36H38N8O4
Molecular Weight:
646.7381
IUPAC Name:
N',N'-bis[3-[(1-nitroacridin-9-yl)amino]propyl]butane-1,4-diamine
InChI:
InChI=1S/C36H38N8O4/c37-19-5-6-22-42(23-9-20-38-35-25-11-1-3-13-27(25)40-29-15-7-17-31(33(29)35)43(45)46)24-10-21-39-36-26-12-2-4-14-28(26)41-30-16-8-18-32(34(30)36)44(47)48/h1-4,7-8,11-18H,5-6,9-10,19-24,37H2,(H,38,40)(H,39,41)
InChI Key:
WNLLGKIBDKMXTG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc2c1c(NCCCNCCCCNCCCNc1c3ccccc3nc3c1c(ccc3)[N+](=O)[O-])c1c(n2)cccc1
Properties
Complexity:
953
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
646.302g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
646.752g/mol
Monoisotopic Mass:
646.302g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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