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124485-98-9 | Pyridinium, 2-[[(2-amino-3-ethoxy-3-oxopropyl)dithio]methyl]-4-methoxy-3-methyl-1-(1,5,6,7-tetrahydro-5,5,7,7-tetramethyl-6-oxoindeno[5,6-d]imidazol-2-yl)-, chloride, (R)- (9CI)
CAS No: 124485-98-9 Catalog No: AG000M2L MDL No:
Product Description
Catalog Number:
AG000M2L
Chemical Name:
Pyridinium, 2-[[(2-amino-3-ethoxy-3-oxopropyl)dithio]methyl]-4-methoxy-3-methyl-1-(1,5,6,7-tetrahydro-5,5,7,7-tetramethyl-6-oxoindeno[5,6-d]imidazol-2-yl)-, chloride, (R)- (9CI)
CAS Number:
124485-98-9
Molecular Formula:
C27H35ClN4O4S2
Molecular Weight:
579.1742
IUPAC Name:
ethyl 2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate;chloride
InChI:
InChI=1S/C27H35N4O4S2.ClH/c1-8-35-23(32)18(28)13-36-37-14-21-15(2)22(34-7)9-10-31(21)25-29-19-11-16-17(12-20(19)30-25)27(5,6)24(33)26(16,3)4;/h9-12,18H,8,13-14,28H2,1-7H3,(H,29,30);1H/q+1;/p-1
InChI Key:
WSHSGZIBEPHPNO-UHFFFAOYSA-M
SMILES:
CCOC(=O)[C@H](CSSCc1c(C)c(OC)cc[n+]1c1nc2c([nH]1)cc1c(c2)C(C)(C)C(=O)C1(C)C)N.[Cl-]
Properties
Complexity:
843
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
578.179g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
579.171g/mol
Monoisotopic Mass:
578.179g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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