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15866-79-2 | Ethanesulfonic acid, compd. with 1-[3-[4-(2,4-dichlorophenyl)butyl]phenyl]-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine (1:1)
CAS No: 15866-79-2 Catalog No: AG001QQ5 MDL No:
Product Description
Catalog Number:
AG001QQ5
Chemical Name:
Ethanesulfonic acid, compd. with 1-[3-[4-(2,4-dichlorophenyl)butyl]phenyl]-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine (1:1)
CAS Number:
15866-79-2
Molecular Formula:
C23H31Cl2N5O3S
Molecular Weight:
528.4949
IUPAC Name:
1-[3-[4-(2,4-dichlorophenyl)butyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;ethanesulfonic acid
InChI:
InChI=1S/C21H25Cl2N5.C2H6O3S/c1-21(2)27-19(24)26-20(25)28(21)17-9-5-7-14(12-17)6-3-4-8-15-10-11-16(22)13-18(15)23;1-2-6(3,4)5/h5,7,9-13H,3-4,6,8H2,1-2H3,(H4,24,25,26,27);2H2,1H3,(H,3,4,5)
InChI Key:
BLOVGRQFZRVPGX-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)Cl)CCCCc1cccc(c1)N1C(=NC(=NC1(C)C)N)N.CCS(=O)(=O)O
NSC Number:
104124
Properties
Complexity:
697
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
527.152g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
528.493g/mol
Monoisotopic Mass:
527.152g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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