bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C110H167IN8O3S3+4 — CID 158541507

IUPACbis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/C22H30I.C18H23OS.C13H16NS.C12H17NO.C12H15OS.3C11H22N2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3/q3*+1;;+1;;;
InChIKeyHOOQBOFLYNMORU-UHFFFAOYSA-N
MW1872.70 g/mol
LogP20.60
Rot. Bonds20

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 158541507) has the molecular formula C110H167IN8O3S3+4 and a molecular weight of 1872.70 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Namebis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID158541507
Molecular FormulaC110H167IN8O3S3+4
Molecular Weight1872.70 g/mol
Exact Mass1871.13
IUPAC Namebis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/C22H30I.C18H23OS.C13H16NS.C12H17NO.C12H15OS.3C11H22N2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3/q3*+1;;+1;;;
InChIKeyHOOQBOFLYNMORU-UHFFFAOYSA-N
XLogP20.60
TPSA63.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.70
LogP ≤ 520.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone with MolForge

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Related Compounds

1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;1-methyl-3-(thiolan-1-ium-1-yl)indole;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;bromide
CID 157365074
9-methylcarbazole;4-methyldibenzofuran;bis(4-methyldibenzothiophene);2-methylfuran;1-methylnaphthalene;bis(N-methyl-N-phenylaniline);1-methyl-3-phenylbenzene;3-(3-methylphenyl)pyridine;3-methylpyridine;4-methylpyridine;2-methyl-6-pyridin-3-ylpyridine;toluene
CID 157621377
(4-Butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1,4-dimethylpiperazine;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-methoxy-1-methylpiperidine;bis(1-(4-methoxyphenyl)piperidine);(4-methylphenyl)-diphenylsulfanium;pentakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(trimethyl-(1-methylpiperidin-4-yl)azanium);tris(triphenylsulfanium);dibromide
CID 157891454
(4-Aminophenyl)sulfonyl-octylsulfonylazanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide);1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;octylsulfonyl-(4-pyrrolidin-1-ylphenyl)sulfonylazanide;piperidine-4-sulfonate;bis(triphenylsulfanium)
CID 157986860
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;tert-butyl 2-amino-3-(4-methoxyphenyl)propanoate;1,4-dimethylpiperazine;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-methoxy-1-methylpiperidine;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(trimethyl-(1-methylpiperidin-4-yl)azanium);tris(triphenylsulfanium);dibromide
CID 158447767
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);trimethyl-(1-methylpiperidin-4-yl)azanium;triphenylsulfanium;bromide
CID 158563194
2-dibenzofuran-4-yl-N-phenyl-N-(4-phenylphenyl)spiro[thioxanthene-9,9'-xanthene]-2'-amine;N,13-diphenyl-N-(4-phenylphenyl)spiro[thiochromeno[2,3-a]carbazole-7,9'-xanthene]-2'-amine;N-phenyl-N-(4-phenylphenyl)spiro[benzo[b]thioxanthene-12,9'-xanthene]-2'-amine;N-phenyl-N-(4-phenylphenyl)spiro[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-xanthene]-2'-amine;N-phenyl-N-(4-phenylphenyl)spiro[thiochromeno[3,2-h]quinoline-7,9'-xanthene]-2'-amine
CID 158625616
3-tert-butyl-1-benzofuran;4-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;3-tert-butyl-1-benzothiophene;4-tert-butyl-1-benzothiophene;7-tert-butyl-1-benzothiophene;7-tert-butyl-1H-indene;1-tert-butylindole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;1-tert-butylisoquinoline;4-tert-butylisoquinoline;5-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;5-tert-butylquinoline;8-tert-butylquinoline;1-propan-2-ylnaphthalene
CID 158663422
1-[4-(Cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159101613
1-[5-(2-Deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
CID 159196094
Bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);tris(1-methyl-4-piperidin-1-ylpiperidine);bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159229991
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-(4-methoxyphenyl)piperidine);[4-(2-methylbutan-2-yl)phenyl]iodanium;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159480729

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 158541507) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.COc1ccc(N2CCCCC2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.
What is the InChIKey of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is HOOQBOFLYNMORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30I.C18H23OS.C13H16NS.C12H17NO.C12H15OS.3C11H22N2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13/h9-16H,7-8H2,1-6H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;5-8H,2-4,9-10H2,1H3;1-3,6-7H,4-5,8-10H2;3*11H,2-10H2,1H3/q3*+1;;+1;;;.
What are the key properties of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 1872.70 g/mol, XLogP of 20.60, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-methoxyphenyl)piperidine;tris(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 158541507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).