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

C108H156N12O6S6 — CID 158657226

IUPAC1-(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
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCS(=O)(=O)N1CCN(c2ccccc2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H12OS.C17H28N3.C16H26N3O2S.C14H21S.2C13H16NS.C12H26N3.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;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-17-10-6-7-15-22(20,21)19-13-11-18(12-14-19)16-8-4-3-5-9-16;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;2*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;7-10(8,9)5-1-3-6-4-2-5/h1-12H;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;3-5,8-9H,2,6-7,10-15H2,1H3;6-9H,4-5,10-11H2,1-3H3;2*2-3,6-7,10H,4-5,8-9H2,1H3;3-12H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q;2*-1;3*+1;-1;
InChIKeyICHHYFALHQXEMQ-UHFFFAOYSA-N
MW1910.92 g/mol
LogP21.86
Rot. Bonds28

About 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

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 (PubChem CID 158657226) has the molecular formula C108H156N12O6S6 and a molecular weight of 1910.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158657226
Molecular FormulaC108H156N12O6S6
Molecular Weight1910.92 g/mol
Exact Mass1909.06
IUPAC Name1-(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
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCS(=O)(=O)N1CCN(c2ccccc2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H12OS.C17H28N3.C16H26N3O2S.C14H21S.2C13H16NS.C12H26N3.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;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-17-10-6-7-15-22(20,21)19-13-11-18(12-14-19)16-8-4-3-5-9-16;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;2*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;7-10(8,9)5-1-3-6-4-2-5/h1-12H;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;3-5,8-9H,2,6-7,10-15H2,1H3;6-9H,4-5,10-11H2,1-3H3;2*2-3,6-7,10H,4-5,8-9H2,1H3;3-12H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q;2*-1;3*+1;-1;
InChIKeyICHHYFALHQXEMQ-UHFFFAOYSA-N
XLogP21.86
TPSA195.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.92
LogP ≤ 521.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 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 with MolForge

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Related Compounds

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
4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 159210500
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
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;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-carboxylate;piperidine-4-sulfonate
CID 161425043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.CC[N-]CCCCS(=O)(=O)N1CCN(c2ccccc2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is ICHHYFALHQXEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12OS.C17H28N3.C16H26N3O2S.C14H21S.2C13H16NS.C12H26N3.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;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-17-10-6-7-15-22(20,21)19-13-11-18(12-14-19)16-8-4-3-5-9-16;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;2*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;7-10(8,9)5-1-3-6-4-2-5/h1-12H;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;3-5,8-9H,2,6-7,10-15H2,1H3;6-9H,4-5,10-11H2,1-3H3;2*2-3,6-7,10H,4-5,8-9H2,1H3;3-12H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q;2*-1;3*+1;-1;.
What are the key properties of 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?
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 has a molecular weight of 1910.92 g/mol, XLogP of 21.86, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158657226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).