bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine

C149H206FN10O9S5+ — CID 158025589

IUPACbis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
SMILESCCCCCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCCNCc1ccc(N2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.COc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([S+]2CCCC2)c2ccccc12.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]1
InChIInChI=1S/C22H31OS.2C18H23OS.C17H27FN3.C17H28N3.C16H26N2.2C15H17OS.C6H11NO2.C5H5NO2/c1-2-3-4-5-6-9-16-23-21-14-15-22(24-17-10-11-18-24)20-13-8-7-12-19(20)21;2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-19-10-4-3-5-11-20-12-14-21(15-13-20)17-8-6-16(18)7-9-17;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-3-4-11-17-14-15-7-9-16(10-8-15)18-12-5-6-13-18;2*1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;8-6(9)5-1-3-7-4-2-5;7-5(8)4-2-1-3-6-4/h7-8,12-15H,2-6,9-11,16-18H2,1H3;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;6-9H,2-5,10-15H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;7-10,17H,2-6,11-14H2,1H3;2*2-3,6-9H,4-5,10-11H2,1H3;5,7H,1-4H2,(H,8,9);1-3,6H,(H,7,8)/q3*+1;2*-1;;2*+1;;/p-2
InChIKeyFGOMGJIILWMRPL-UHFFFAOYSA-L
MW2460.68 g/mol
LogP31.73
Rot. Bonds48

About bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine

bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine (PubChem CID 158025589) has the molecular formula C149H206FN10O9S5+ and a molecular weight of 2460.68 g/mol. Its IUPAC name is bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Namebis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
PubChem CID158025589
Molecular FormulaC149H206FN10O9S5+
Molecular Weight2460.68 g/mol
Exact Mass2458.46
IUPAC Namebis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
SMILESCCCCCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCCNCc1ccc(N2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.COc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([S+]2CCCC2)c2ccccc12.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]1
InChIInChI=1S/C22H31OS.2C18H23OS.C17H27FN3.C17H28N3.C16H26N2.2C15H17OS.C6H11NO2.C5H5NO2/c1-2-3-4-5-6-9-16-23-21-14-15-22(24-17-10-11-18-24)20-13-8-7-12-19(20)21;2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-19-10-4-3-5-11-20-12-14-21(15-13-20)17-8-6-16(18)7-9-17;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-3-4-11-17-14-15-7-9-16(10-8-15)18-12-5-6-13-18;2*1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;8-6(9)5-1-3-7-4-2-5;7-5(8)4-2-1-3-6-4/h7-8,12-15H,2-6,9-11,16-18H2,1H3;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;6-9H,2-5,10-15H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;7-10,17H,2-6,11-14H2,1H3;2*2-3,6-9H,4-5,10-11H2,1H3;5,7H,1-4H2,(H,8,9);1-3,6H,(H,7,8)/q3*+1;2*-1;;2*+1;;/p-2
InChIKeyFGOMGJIILWMRPL-UHFFFAOYSA-L
XLogP31.73
TPSA210.66 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002460.68
LogP ≤ 531.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine with MolForge

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Related Compounds

1-[4-(cycloheptylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclopentylmethoxy)naphthalen-1-yl]thiolan-1-ium;ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;1-methyl-4-pentylpiperazine;pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;1H-pyrrole-2-carboxylate
CID 157866652
(4-Aminophenyl)methyl-pentylazanide;1-[4-(cycloheptylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;3-methyl-1-phenyl-1-benzothiophen-1-ium;1-pentyl-4-pyrrolidin-1-ylpiperidine;pyridine-3-carboxylic acid
CID 161113884
heptakis(1-(4-tert-butylphenyl)thiolan-1-ium);2-[4-(cyclooctylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide;ethyl-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)pentyl]azanide;1-methyl-4-pentylpiperazine;4-[(pentylamino)methyl]aniline;1-pentyl-4-pyrrolidin-1-ylpiperidine;bis(pyridine-3-carboxylic acid);1H-pyrrole-2-carboxylate
CID 162172895

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine?
The IUPAC name of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine (CID 158025589) is bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine.
What is the SMILES notation for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine?
The canonical SMILES for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine is CCCCCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCCNCc1ccc(N2CCCC2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.COc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([S+]2CCCC2)c2ccccc12.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]1.
What is the InChIKey of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine?
The InChIKey is FGOMGJIILWMRPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H31OS.2C18H23OS.C17H27FN3.C17H28N3.C16H26N2.2C15H17OS.C6H11NO2.C5H5NO2/c1-2-3-4-5-6-9-16-23-21-14-15-22(24-17-10-11-18-24)20-13-8-7-12-19(20)21;2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-19-10-4-3-5-11-20-12-14-21(15-13-20)17-8-6-16(18)7-9-17;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-3-4-11-17-14-15-7-9-16(10-8-15)18-12-5-6-13-18;2*1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;8-6(9)5-1-3-7-4-2-5;7-5(8)4-2-1-3-6-4/h7-8,12-15H,2-6,9-11,16-18H2,1H3;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;6-9H,2-5,10-15H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;7-10,17H,2-6,11-14H2,1H3;2*2-3,6-9H,4-5,10-11H2,1H3;5,7H,1-4H2,(H,8,9);1-3,6H,(H,7,8)/q3*+1;2*-1;;2*+1;;/p-2.
What are the key properties of bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine?
bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine has a molecular weight of 2460.68 g/mol, XLogP of 31.73, 48 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(1-(4-methoxynaphthalen-1-yl)thiolan-1-ium);1-(4-octoxynaphthalen-1-yl)thiolan-1-ium;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate;N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 158025589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).