4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate

C107H147N10O4S5+ — CID 158707887

IUPAC4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate
SMILESCCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C18H12OS.C17H34N3.C17H28N3.C14H11S.C13H16NS.C13H13S.C10H22N2.C5H11NO3S/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-4-5-6-12-9-7-11(2)8-10-12;7-10(8,9)5-1-3-6-4-2-5/h1-12H;17H,2-16H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;1-11H;2-3,6-7,10H,4-5,8-9H2,1H3;2-11H,1H3;3-10H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q;2*-1;3*+1;;
InChIKeyIIIQCEGAIKFKBM-UHFFFAOYSA-N
MW1797.75 g/mol
LogP23.90
Rot. Bonds26

About 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate

4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate (PubChem CID 158707887) has the molecular formula C107H147N10O4S5+ and a molecular weight of 1797.75 g/mol. Its IUPAC name is 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate.

Molecular Properties

Compound Name4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate
PubChem CID158707887
Molecular FormulaC107H147N10O4S5+
Molecular Weight1797.75 g/mol
Exact Mass1796.02
IUPAC Name4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate
SMILESCCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C18H12OS.C17H34N3.C17H28N3.C14H11S.C13H16NS.C13H13S.C10H22N2.C5H11NO3S/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-4-5-6-12-9-7-11(2)8-10-12;7-10(8,9)5-1-3-6-4-2-5/h1-12H;17H,2-16H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;1-11H;2-3,6-7,10H,4-5,8-9H2,1H3;2-11H,1H3;3-10H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q;2*-1;3*+1;;
InChIKeyIIIQCEGAIKFKBM-UHFFFAOYSA-N
XLogP23.90
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001797.75
LogP ≤ 523.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-Tert-butylphenyl)thiolan-1-ium;4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)sulfonylbutyl]azanide;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);piperidine-4-sulfonate
CID 158657226
4-Dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate
CID 159316668

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate?
The IUPAC name of 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate (CID 158707887) is 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate.
What is the SMILES notation for 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate?
The canonical SMILES for 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate is CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2ccc3ccccc32)cc1.
What is the InChIKey of 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate?
The InChIKey is IIIQCEGAIKFKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12OS.C17H34N3.C17H28N3.C14H11S.C13H16NS.C13H13S.C10H22N2.C5H11NO3S/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-4-5-6-12-9-7-11(2)8-10-12;7-10(8,9)5-1-3-6-4-2-5/h1-12H;17H,2-16H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;1-11H;2-3,6-7,10H,4-5,8-9H2,1H3;2-11H,1H3;3-10H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q;2*-1;3*+1;;.
What are the key properties of 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate?
4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate has a molecular weight of 1797.75 g/mol, XLogP of 23.90, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-5-ium-5-ylphenol;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate is sourced from PubChem (CID 158707887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).