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2650-17-1 | 1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-, sodium salt (1:1)
CAS No: 2650-17-1 Catalog No: AG002TH4 MDL No:MFCD00040657
Product Description
Catalog Number:
AG002TH4
Chemical Name:
1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-, sodium salt (1:1)
CAS Number:
2650-17-1
Molecular Formula:
C25H27N2NaO6S2
Molecular Weight:
538.6114
MDL Number:
MFCD00040657
IUPAC Name:
sodium;4-[(Z)-[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-3-sulfobenzenesulfonate
InChI:
InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b25-19-,27-23?;
InChI Key:
VVLFAAMTGMGYBS-VARVZIDFSA-M
SMILES:
CCN=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)S(=O)(=O)[O-])c2ccc(c(c2)C)NCC)C=C1C.[Na+]
EC Number:
220-167-5
Properties
Complexity:
1120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
538.121g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
538.609g/mol
Monoisotopic Mass:
538.121g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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