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139263-57-3 | Acridinium, 3,6-diamino-10-[6-[(4-nitrobenzoyl)amino]hexyl]-, chloride (1:1)
CAS No: 139263-57-3 Catalog No: AG001ALA MDL No:
Product Description
Catalog Number:
AG001ALA
Chemical Name:
Acridinium, 3,6-diamino-10-[6-[(4-nitrobenzoyl)amino]hexyl]-, chloride (1:1)
CAS Number:
139263-57-3
Molecular Formula:
C26H28ClN5O3
Molecular Weight:
493.9852
IUPAC Name:
N-[6-(3,6-diaminoacridin-10-ium-10-yl)hexyl]-4-nitrobenzamide
InChI:
InChI=1S/C26H27N5O3/c27-21-9-5-19-15-20-6-10-22(28)17-25(20)30(24(19)16-21)14-4-2-1-3-13-29-26(32)18-7-11-23(12-8-18)31(33)34/h5-12,15-17H,1-4,13-14H2,(H4,27,28,29,32)/p+1
InChI Key:
QJGQBHVEGRHINI-UHFFFAOYSA-O
SMILES:
Nc1ccc2c(c1)[n+](CCCCCCNC(=O)c1ccc(cc1)[N+](=O)[O-])c1c(c2)ccc(c1)N.[Cl-]
Properties
Complexity:
652
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
458.219g/mol
Formal Charge:
1
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
458.542g/mol
Monoisotopic Mass:
458.219g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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