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140866-76-8 | Acridinium, 3,6-bis(dimethylamino)-10-[6-[(4-nitrobenzoyl)oxy]hexyl]-, chloride (1:1)
CAS No: 140866-76-8 Catalog No: AG001CY5 MDL No:
Product Description
Catalog Number:
AG001CY5
Chemical Name:
Acridinium, 3,6-bis(dimethylamino)-10-[6-[(4-nitrobenzoyl)oxy]hexyl]-, chloride (1:1)
CAS Number:
140866-76-8
Molecular Formula:
C30H35ClN4O4
Molecular Weight:
551.0763
IUPAC Name:
6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexyl 4-nitrobenzoate
InChI:
InChI=1S/C30H35N4O4/c1-31(2)26-15-11-23-19-24-12-16-27(32(3)4)21-29(24)33(28(23)20-26)17-7-5-6-8-18-38-30(35)22-9-13-25(14-10-22)34(36)37/h9-16,19-21H,5-8,17-18H2,1-4H3/q+1
InChI Key:
DOGHMQCJZXGUPU-UHFFFAOYSA-N
SMILES:
CN(c1ccc2c(c1)[n+](CCCCCCOC(=O)c1ccc(cc1)[N+](=O)[O-])c1c(c2)ccc(c1)N(C)C)C.[Cl-]
Properties
Complexity:
732
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
515.266g/mol
Formal Charge:
1
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
515.634g/mol
Monoisotopic Mass:
515.266g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
82.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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