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17791-81-0 | 2,7-Naphthalenedisulfonic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-(4-morpholinyl)-1,3,5-triazine-4,2-diyl]imino]]bis[5-hydroxy-6-(2-phenyldiazenyl)-, sodium salt (1:6)
CAS No: 17791-81-0 Catalog No: AG0025MM MDL No:
Product Description
Catalog Number:
AG0025MM
Chemical Name:
2,7-Naphthalenedisulfonic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-(4-morpholinyl)-1,3,5-triazine-4,2-diyl]imino]]bis[5-hydroxy-6-(2-phenyldiazenyl)-, sodium salt (1:6)
CAS Number:
17791-81-0
Molecular Formula:
C60H48N16Na6O22S6++
Molecular Weight:
1675.4457
IUPAC Name:
hexasodium;4-hydroxy-5-[[4-[4-[(E)-2-[4-[[4-[(8-hydroxy-7-phenyldiazenyl-3,6-disulfonatonaphthalen-1-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
InChI:
InChI=1S/C60H52N16O22S6.6Na/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38;;;;;;/h1-16,25-32,77-78H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;/q;6*+1/p-6/b12-11+,73-71?,74-72?;;;;;;
InChI Key:
WBPUCWSCPXNMOA-MELJACINSA-H
SMILES:
Oc1c2c(Nc3nc(Nc4ccc(c(c4)S(=O)(=O)O)C=Cc4ccc(cc4S(=O)(=O)O)Nc4nc(nc(n4)N4CCOCC4)Nc4cc(cc5c4c(O)c(c(c5)S(=O)(=O)[O-])N=Nc4ccccc4)S(=O)(=O)[O-])nc(n3)N3CCOCC3)cc(cc2cc(c1N=Nc1ccccc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Properties
Complexity:
3360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
7
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
1672.068g/mol
Formal Charge:
0
Heavy Atom Count:
110
Hydrogen Bond Acceptor Count:
38
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1673.417g/mol
Monoisotopic Mass:
1672.068g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
634A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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