bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate

C110H173N11O4S4 — CID 161278998

About bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate

bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate (PubChem CID 161278998) has the molecular formula C110H173N11O4S4 and a molecular weight of 1841.93 g/mol. Its IUPAC name is bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate.

Molecular Properties

• Compound Name: bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate
• PubChem CID: 161278998
• Molecular Formula: C110H173N11O4S4
• Molecular Weight: 1841.93 g/mol
• Exact Mass: 1840.26
• IUPAC Name: bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C([O-])C1CCNCC1
• InChI: InChI=1S/2C18H23OS.C17H28N3.C14H21S.C13H16NS.2C12H26N3.C6H11NO2/c2*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;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;2*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/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;6-9H,4-5,10-11H2,1-3H3;2-3,6-7,10H,4-5,8-9H2,1H3;2*3-12H2,1-2H3;5,7H,1-4H2,(H,8,9)/q2*+1;-1;2*+1;2*-1;/p-1
• InChIKey: VEVDBPPQKUPICQ-UHFFFAOYSA-M
• XLogP: 21.99
• TPSA: 137.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.93
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate?

The IUPAC name of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate (CID 161278998) is bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate.

What is the SMILES notation for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate?

The canonical SMILES for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C([O-])C1CCNCC1.

What is the InChIKey of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate?

The InChIKey is VEVDBPPQKUPICQ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H23OS.C17H28N3.C14H21S.C13H16NS.2C12H26N3.C6H11NO2/c2*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;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;2*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/h2*4-5,8-11H,2-3,6-7,12-14H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;6-9H,4-5,10-11H2,1-3H3;2-3,6-7,10H,4-5,8-9H2,1H3;2*3-12H2,1-2H3;5,7H,1-4H2,(H,8,9)/q2*+1;-1;2*+1;2*-1;/p-1.

What are the key properties of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate?

bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate has a molecular weight of 1841.93 g/mol, XLogP of 21.99, 35 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1-(4-tert-butylphenyl)thiolan-1-ium;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;piperidine-4-carboxylate is sourced from PubChem (CID 161278998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).