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

C132H189N13O9S7 — CID 161425043

IUPAC1-(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
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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=C([O-])C1CCNCC1.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H12OS.C18H23OS.C17H28N3.C16H26N3O2S.C14H21S.2C13H16NS.C12H26N3.C6H11NO2.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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;8-6(9)5-1-3-7-4-2-5;7-10(8,9)5-1-3-6-4-2-5/h1-12H;4-5,8-11H,2-3,6-7,12-14H2,1H3;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;5,7H,1-4H2,(H,8,9);5-6H,1-4H2,(H,7,8,9)/q;+1;2*-1;3*+1;-1;;/p-1
InChIKeyVXGACVSLZXLQRC-UHFFFAOYSA-M
MW2326.51 g/mol
LogP25.38
Rot. Bonds34

About 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

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 (PubChem CID 161425043) has the molecular formula C132H189N13O9S7 and a molecular weight of 2326.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID161425043
Molecular FormulaC132H189N13O9S7
Molecular Weight2326.51 g/mol
Exact Mass2324.28
IUPAC Name1-(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
SMILESCC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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=C([O-])C1CCNCC1.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H12OS.C18H23OS.C17H28N3.C16H26N3O2S.C14H21S.2C13H16NS.C12H26N3.C6H11NO2.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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;8-6(9)5-1-3-7-4-2-5;7-10(8,9)5-1-3-6-4-2-5/h1-12H;4-5,8-11H,2-3,6-7,12-14H2,1H3;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;5,7H,1-4H2,(H,8,9);5-6H,1-4H2,(H,7,8,9)/q;+1;2*-1;3*+1;-1;;/p-1
InChIKeyVXGACVSLZXLQRC-UHFFFAOYSA-M
XLogP25.38
TPSA256.59 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002326.51
LogP ≤ 525.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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=C([O-])C1CCNCC1.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is VXGACVSLZXLQRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12OS.C18H23OS.C17H28N3.C16H26N3O2S.C14H21S.2C13H16NS.C12H26N3.C6H11NO2.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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;8-6(9)5-1-3-7-4-2-5;7-10(8,9)5-1-3-6-4-2-5/h1-12H;4-5,8-11H,2-3,6-7,12-14H2,1H3;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;5,7H,1-4H2,(H,8,9);5-6H,1-4H2,(H,7,8,9)/q;+1;2*-1;3*+1;-1;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 2326.51 g/mol, XLogP of 25.38, 34 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161425043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).