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1228185-09-8 | 1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-2-chloro-, chloride (1:1)
CAS No: 1228185-09-8 Catalog No: AG000JJA MDL No:MFCD23703069
Product Description
Catalog Number:
AG000JJA
Chemical Name:
1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-2-chloro-, chloride (1:1)
CAS Number:
1228185-09-8
Molecular Formula:
C27H38Cl2N2
Molecular Weight:
461.5100
MDL Number:
MFCD23703069
IUPAC Name:
2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloride
InChI:
InChI=1S/C27H36ClN2.ClH/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28)26-23(19(5)6)13-10-14-24(26)20(7)8;/h9-20H,1-8H3;1H/q+1;/p-1
InChI Key:
JDMACANGISWEGX-UHFFFAOYSA-M
SMILES:
CC(c1cccc(c1N1C=C[NH+](C1Cl)c1c(cccc1C(C)C)C(C)C)C(C)C)C.[Cl-]
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
458.226g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
459.499g/mol
Monoisotopic Mass:
458.226g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
8.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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