[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium

C134H100I11N2O14S5+5 — CID 158537340

IUPAC[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium
SMILESCC(=O)N(C)c1c(I)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c(N(C)C(C)=O)c1I.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1c(I)ccc(I)c1I.Cc1cc([S+](c2ccccc2)c2ccccc2)ccc1OC(=O)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(I)ccc1O.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(I)cc1O
InChIInChI=1S/C31H26I3N2O4S.C27H20I3O2S.C26H18I3O2S.2C25H17IO3S/c1-19(37)35(3)29-26(32)25(27(33)30(28(29)34)36(4)20(2)38)31(39)40-21-15-17-24(18-16-21)41(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-17-15-21(33(19-9-5-3-6-10-19)20-11-7-4-8-12-20)16-18(2)26(17)32-27(31)24-22(28)13-14-23(29)25(24)30;1-17-16-20(32(18-8-4-2-5-9-18)19-10-6-3-7-11-19)12-15-23(17)31-26(30)24-21(27)13-14-22(28)25(24)29;26-18-11-16-24(27)23(17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21;26-18-11-16-23(24(27)17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h5-18H,1-4H3;3-16H,1-2H3;2-16H,1H3;2*1-17H/q3*+1;;/p+2
InChIKeyHOCGPZHTQQSXAG-UHFFFAOYSA-P
MW3518.55 g/mol
LogP36.96
Rot. Bonds27

About [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium

[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium (PubChem CID 158537340) has the molecular formula C134H100I11N2O14S5+5 and a molecular weight of 3518.55 g/mol. Its IUPAC name is [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium
PubChem CID158537340
Molecular FormulaC134H100I11N2O14S5+5
Molecular Weight3518.55 g/mol
Exact Mass3516.52
IUPAC Name[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium
SMILESCC(=O)N(C)c1c(I)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c(N(C)C(C)=O)c1I.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1c(I)ccc(I)c1I.Cc1cc([S+](c2ccccc2)c2ccccc2)ccc1OC(=O)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(I)ccc1O.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(I)cc1O
InChIInChI=1S/C31H26I3N2O4S.C27H20I3O2S.C26H18I3O2S.2C25H17IO3S/c1-19(37)35(3)29-26(32)25(27(33)30(28(29)34)36(4)20(2)38)31(39)40-21-15-17-24(18-16-21)41(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-17-15-21(33(19-9-5-3-6-10-19)20-11-7-4-8-12-20)16-18(2)26(17)32-27(31)24-22(28)13-14-23(29)25(24)30;1-17-16-20(32(18-8-4-2-5-9-18)19-10-6-3-7-11-19)12-15-23(17)31-26(30)24-21(27)13-14-22(28)25(24)29;26-18-11-16-24(27)23(17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21;26-18-11-16-23(24(27)17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h5-18H,1-4H3;3-16H,1-2H3;2-16H,1H3;2*1-17H/q3*+1;;/p+2
InChIKeyHOCGPZHTQQSXAG-UHFFFAOYSA-P
XLogP36.96
TPSA212.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003518.55
LogP ≤ 536.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium with MolForge

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Related Compounds

[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium
CID 153464214
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
CID 146201330
diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464119
[4-[2-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
CID 153464190
[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium
CID 163488897
diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium
CID 153464187
(4-hydroxyphenyl) 5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
CID 146201391
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium
CID 160996231

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium (CID 158537340) is [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium is CC(=O)N(C)c1c(I)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c(N(C)C(C)=O)c1I.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1c(I)ccc(I)c1I.Cc1cc([S+](c2ccccc2)c2ccccc2)ccc1OC(=O)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(I)ccc1O.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(I)cc1O.
What is the InChIKey of [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is HOCGPZHTQQSXAG-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H26I3N2O4S.C27H20I3O2S.C26H18I3O2S.2C25H17IO3S/c1-19(37)35(3)29-26(32)25(27(33)30(28(29)34)36(4)20(2)38)31(39)40-21-15-17-24(18-16-21)41(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-17-15-21(33(19-9-5-3-6-10-19)20-11-7-4-8-12-20)16-18(2)26(17)32-27(31)24-22(28)13-14-23(29)25(24)30;1-17-16-20(32(18-8-4-2-5-9-18)19-10-6-3-7-11-19)12-15-23(17)31-26(30)24-21(27)13-14-22(28)25(24)29;26-18-11-16-24(27)23(17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21;26-18-11-16-23(24(27)17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h5-18H,1-4H3;3-16H,1-2H3;2-16H,1H3;2*1-17H/q3*+1;;/p+2.
What are the key properties of [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium?
[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 3518.55 g/mol, XLogP of 36.96, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 158537340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).