dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)

C115H106N6Na12O48S15 — CID 158765359

IUPACdodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)
SMILESCCc1cccc(CC)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(CC)cccc4CC)cc-3oc2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1[c-]c(C)c(Nc2[c-]cc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])/c(=[NH+]/c5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1.Cc1cccc(C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C)cccc4C)cc-3oc2c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H37N2O7S2.C37H32N2O10S3.C35H29N2O7S2.4CH4O3S.12Na.4O3S/c1-5-24-13-11-14-25(6-2)38(24)40-28-19-20-29-33(21-28)48-34-23-32(41-39-26(7-3)15-12-16-27(39)8-4)36(50(45,46)47)22-31(34)37(29)30-17-9-10-18-35(30)49(42,43)44;1-19-13-20(2)35(21(3)14-19)38-25-11-12-26-30(16-25)49-31-18-29(39-36-22(4)15-23(5)37(24(36)6)52(46,47)48)33(51(43,44)45)17-28(31)34(26)27-9-7-8-10-32(27)50(40,41)42;1-20-9-7-10-21(2)34(20)36-24-15-16-25-29(17-24)44-30-19-28(37-35-22(3)11-8-12-23(35)4)32(46(41,42)43)18-27(30)33(25)26-13-5-6-14-31(26)45(38,39)40;4*1-5(2,3)4;;;;;;;;;;;;;4*1-4(2)3/h9-18,20-23,40H,5-8H2,1-4H3,(H,42,43,44)(H,45,46,47);7-10,12-13,15-18,38H,1-6H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);5-14,16-19,36H,1-4H3,(H,38,39,40)(H,41,42,43);4*1H3,(H,2,3,4);;;;;;;;;;;;;;;;/q-1;-2;-1;;;;;12*+1;;;;/p-8/b41-32+;39-29+;37-28+;;;;;;;;;;;;;;;;;;;;
InChIKeyODFCZNLVBUNRGL-LPLMFKJNSA-F
MW3096.99 g/mol
LogP-27.68
Rot. Bonds23

About dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)

dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide) (PubChem CID 158765359) has the molecular formula C115H106N6Na12O48S15 and a molecular weight of 3096.99 g/mol. Its IUPAC name is dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide).

Molecular Properties

Compound Namedodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)
PubChem CID158765359
Molecular FormulaC115H106N6Na12O48S15
Molecular Weight3096.99 g/mol
Exact Mass3094.06
IUPAC Namedodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)
SMILESCCc1cccc(CC)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(CC)cccc4CC)cc-3oc2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1[c-]c(C)c(Nc2[c-]cc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])/c(=[NH+]/c5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1.Cc1cccc(C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C)cccc4C)cc-3oc2c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H37N2O7S2.C37H32N2O10S3.C35H29N2O7S2.4CH4O3S.12Na.4O3S/c1-5-24-13-11-14-25(6-2)38(24)40-28-19-20-29-33(21-28)48-34-23-32(41-39-26(7-3)15-12-16-27(39)8-4)36(50(45,46)47)22-31(34)37(29)30-17-9-10-18-35(30)49(42,43)44;1-19-13-20(2)35(21(3)14-19)38-25-11-12-26-30(16-25)49-31-18-29(39-36-22(4)15-23(5)37(24(36)6)52(46,47)48)33(51(43,44)45)17-28(31)34(26)27-9-7-8-10-32(27)50(40,41)42;1-20-9-7-10-21(2)34(20)36-24-15-16-25-29(17-24)44-30-19-28(37-35-22(3)11-8-12-23(35)4)32(46(41,42)43)18-27(30)33(25)26-13-5-6-14-31(26)45(38,39)40;4*1-5(2,3)4;;;;;;;;;;;;;4*1-4(2)3/h9-18,20-23,40H,5-8H2,1-4H3,(H,42,43,44)(H,45,46,47);7-10,12-13,15-18,38H,1-6H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);5-14,16-19,36H,1-4H3,(H,38,39,40)(H,41,42,43);4*1H3,(H,2,3,4);;;;;;;;;;;;;;;;/q-1;-2;-1;;;;;12*+1;;;;/p-8/b41-32+;39-29+;37-28+;;;;;;;;;;;;;;;;;;;;
InChIKeyODFCZNLVBUNRGL-LPLMFKJNSA-F
XLogP-27.68
TPSA951.46 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds23
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003096.99
LogP ≤ 5-27.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)?
The IUPAC name of dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide) (CID 158765359) is dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide).
What is the SMILES notation for dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)?
The canonical SMILES for dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide) is CCc1cccc(CC)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(CC)cccc4CC)cc-3oc2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1[c-]c(C)c(Nc2[c-]cc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])/c(=[NH+]/c5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1.Cc1cccc(C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C)cccc4C)cc-3oc2c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)?
The InChIKey is ODFCZNLVBUNRGL-LPLMFKJNSA-F. The full InChI is InChI=1S/C39H37N2O7S2.C37H32N2O10S3.C35H29N2O7S2.4CH4O3S.12Na.4O3S/c1-5-24-13-11-14-25(6-2)38(24)40-28-19-20-29-33(21-28)48-34-23-32(41-39-26(7-3)15-12-16-27(39)8-4)36(50(45,46)47)22-31(34)37(29)30-17-9-10-18-35(30)49(42,43)44;1-19-13-20(2)35(21(3)14-19)38-25-11-12-26-30(16-25)49-31-18-29(39-36-22(4)15-23(5)37(24(36)6)52(46,47)48)33(51(43,44)45)17-28(31)34(26)27-9-7-8-10-32(27)50(40,41)42;1-20-9-7-10-21(2)34(20)36-24-15-16-25-29(17-24)44-30-19-28(37-35-22(3)11-8-12-23(35)4)32(46(41,42)43)18-27(30)33(25)26-13-5-6-14-31(26)45(38,39)40;4*1-5(2,3)4;;;;;;;;;;;;;4*1-4(2)3/h9-18,20-23,40H,5-8H2,1-4H3,(H,42,43,44)(H,45,46,47);7-10,12-13,15-18,38H,1-6H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);5-14,16-19,36H,1-4H3,(H,38,39,40)(H,41,42,43);4*1H3,(H,2,3,4);;;;;;;;;;;;;;;;/q-1;-2;-1;;;;;12*+1;;;;/p-8/b41-32+;39-29+;37-28+;;;;;;;;;;;;;;;;;;;;.
What are the key properties of dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide)?
dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide) has a molecular weight of 3096.99 g/mol, XLogP of -27.68, 23 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for dodecasodium;6-(2,6-diethylanilino)-3-(2,6-diethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;6-(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)azaniumylidene-9-(2-sulfonatophenyl)-7H-xanthen-7-ide-2-sulfonate;methanesulfonate;9-(2-sulfonatophenyl)-6-[(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tetrakis(sulfur trioxide) is sourced from PubChem (CID 158765359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).