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

C206H326N15O7S8+5 — CID 162172895

About 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

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 (PubChem CID 162172895) has the molecular formula C206H326N15O7S8+5 and a molecular weight of 3381.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162172895
• Molecular Formula: C206H326N15O7S8+5
• Molecular Weight: 3381.51 g/mol
• Exact Mass: 3378.34
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCCN1CCC(N2CCCC2)CC1.CCCCCN1CCN(C)CC1.CCCCCNCc1ccc(N)cc1.CC[N-]CCCCCN1CCC(N2CCCC2)CC1.CC[N-]CCCCCN1CCN(C)CC1.O=C(O)c1cccnc1.O=C(O)c1cccnc1.O=C([O-])c1ccc[nH]1.c1ccc2c([S+]3CC4CCCCC4C3)ccc(OCC3CCCCCCC3)c2c1
• InChI: InChI=1S/C27H37OS.C16H32N3.C14H28N2.7C14H21S.C12H26N3.C12H20N2.C10H22N2.2C6H5NO2.C5H5NO2/c1-2-4-10-21(11-5-3-1)18-28-26-16-17-27(25-15-9-8-14-24(25)26)29-19-22-12-6-7-13-23(22)20-29;1-2-17-10-4-3-5-11-18-14-8-16(9-15-18)19-12-6-7-13-19;1-2-3-4-9-15-12-7-14(8-13-15)16-10-5-6-11-16;7*1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-2-3-4-9-14-10-11-5-7-12(13)8-6-11;1-3-4-5-6-12-9-7-11(2)8-10-12;2*8-6(9)5-2-1-3-7-4-5;7-5(8)4-2-1-3-6-4/h8-9,14-17,21-23H,1-7,10-13,18-20H2;16H,2-15H2,1H3;14H,2-13H2,1H3;7*6-9H,4-5,10-11H2,1-3H3;3-12H2,1-2H3;5-8,14H,2-4,9-10,13H2,1H3;3-10H2,1-2H3;2*1-4H,(H,8,9);1-3,6H,(H,7,8)/q+1;-1;;7*+1;-1;;;;;/p-1
• InChIKey: ZOAFNLCZCBQDCT-UHFFFAOYSA-M
• XLogP: 46.22
• TPSA: 257.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3381.51
LogP ≤ 5	46.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCCN1CCC(N2CCCC2)CC1.CCCCCN1CCN(C)CC1.CCCCCNCc1ccc(N)cc1.CC[N-]CCCCCN1CCC(N2CCCC2)CC1.CC[N-]CCCCCN1CCN(C)CC1.O=C(O)c1cccnc1.O=C(O)c1cccnc1.O=C([O-])c1ccc[nH]1.c1ccc2c([S+]3CC4CCCCC4C3)ccc(OCC3CCCCCCC3)c2c1.

What is the InChIKey of 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?

The InChIKey is ZOAFNLCZCBQDCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37OS.C16H32N3.C14H28N2.7C14H21S.C12H26N3.C12H20N2.C10H22N2.2C6H5NO2.C5H5NO2/c1-2-4-10-21(11-5-3-1)18-28-26-16-17-27(25-15-9-8-14-24(25)26)29-19-22-12-6-7-13-23(22)20-29;1-2-17-10-4-3-5-11-18-14-8-16(9-15-18)19-12-6-7-13-19;1-2-3-4-9-15-12-7-14(8-13-15)16-10-5-6-11-16;7*1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-2-3-4-9-14-10-11-5-7-12(13)8-6-11;1-3-4-5-6-12-9-7-11(2)8-10-12;2*8-6(9)5-2-1-3-7-4-5;7-5(8)4-2-1-3-6-4/h8-9,14-17,21-23H,1-7,10-13,18-20H2;16H,2-15H2,1H3;14H,2-13H2,1H3;7*6-9H,4-5,10-11H2,1-3H3;3-12H2,1-2H3;5-8,14H,2-4,9-10,13H2,1H3;3-10H2,1-2H3;2*1-4H,(H,8,9);1-3,6H,(H,7,8)/q+1;-1;;7*+1;-1;;;;;/p-1.

What are the key properties of 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?

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 has a molecular weight of 3381.51 g/mol, XLogP of 46.22, 44 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162172895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).