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Reference substances

Reference substances

IUPAC name:
sodium 3,6-bis(diethylamino)-2,7-dimethyl-9-(4-sulfo-2-sulfonatophenyl)-10λ⁴-xanthen-10-ylium

Inventory

EC number:
222-529-8
EC name:
Hydrogen 3,6-bis(diethylamino)-9-(2,4-disulphonatophenyl)xanthylium, sodium salt
CAS number:
3520-42-1
CAS number:
3520-42-1
Synonyms
Names:
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, hydroxide, inner salt, sodium salt
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt
Identifier:
IUPAC name
Hydrogen 3,6-bis(diethylamino)-9-(2,4-disulphonatophenyl)xanthylium, sodium salt
Identifier:
IUPAC name
sodium, 4-(6-(diethylamino)-3-(diethyliminio)-3,10- dihydroxanthylium-9-yl)benzene-1,3-disulfonate
Identifier:
IUPAC name
sodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate
Identifier:
other: Molecular formula
C27H29N2NaO7S2
Identifier:
other: SMILES notation
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
Identifier:
other: InChl
SXQCTESRRZBPHJ-UHFFFAOYSA-M
Identifier:
other: SMILES notation
[Na+].C[CH2:1]N([CH2:1]C)[C:3]1=[CH:4]C2=[O+:10]C3=C([CH:8]=[C:7](C)[C:6](=[CH:5]3)N([CH2:1]C)[CH2:1]C)[C:9]([C:4]3=[CH:5][CH:6]=[C:1]([CH:2]=[C:3]3S([O-])(=O)=O)S(O)(=O)=O)=C2[CH:1]=[C:2]1C
Identifier:
other: SMILES notation
c1c(N(CC)CC)cc2oc3cc(N(CC)CC)ccc3c(c5ccc(S(=O)(=O)O([Na]))cc5S(=O)(=O)O)c2c1
sodium 4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate

Molecular and structural information

Molecular formula:
C27H30N2O7S2.Na
Molecular weight:
608.701
SMILES notation:
[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(c4ccc(cc4S(=O)(=O)[O-])S(=O)(=O)[O-])c2cc1C
InChl:
InChI=1/C29H34N2O7S2.Na/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4;/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37);/q;+1/p-1
Structural formula:
Chemical structure

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