(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

C163H239N11O6S5+2 — CID 161113884

About (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

(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 (PubChem CID 161113884) has the molecular formula C163H239N11O6S5+2 and a molecular weight of 2609.11 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161113884
• Molecular Formula: C163H239N11O6S5+2
• Molecular Weight: 2609.11 g/mol
• Exact Mass: 2606.73
• IUPAC Name: (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
• SMILES: CCCCCN1CCC(N2CCCC2)CC1.CCCCC[N-]Cc1ccc(N)cc1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCN(C)CC1.Cc1c[s+](-c2ccccc2)c2ccccc12.O=C(O)c1cccnc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCCCC3)c2c1
• InChI: InChI=1S/C23H31OS.C22H29OS.2C21H27OS.C17H34N3.C15H13S.C14H28N2.C12H26N3.C12H19N2.C6H5NO2/c1-2-4-10-19(11-5-3-1)18-24-22-14-15-23(25-16-8-9-17-25)21-13-7-6-12-20(21)22;1-2-4-10-18(9-3-1)17-23-21-13-14-22(24-15-7-8-16-24)20-12-6-5-11-19(20)21;2*1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-12-11-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-2-3-4-9-15-12-7-14(8-13-15)16-10-5-6-11-16;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;8-6(9)5-2-1-3-7-4-5/h6-7,12-15,19H,1-5,8-11,16-18H2;5-6,11-14,18H,1-4,7-10,15-17H2;2*4-5,10-13,17H,1-3,6-9,14-16H2;17H,2-16H2,1H3;2-11H,1H3;14H,2-13H2,1H3;3-12H2,1-2H3;5-8H,2-4,9-10,13H2,1H3;1-4H,(H,8,9)/q4*+1;-1;+1;;2*-1
• InChIKey: UKBCLWBDINRKDV-UHFFFAOYSA-N
• XLogP: 40.48
• TPSA: 174.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 44
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2609.11
LogP ≤ 5	40.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCN1CCC(N2CCCC2)CC1.CCCCC[N-]Cc1ccc(N)cc1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCN(C)CC1.Cc1c[s+](-c2ccccc2)c2ccccc12.O=C(O)c1cccnc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCCCC3)c2c1.

What is the InChIKey of (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?

The InChIKey is UKBCLWBDINRKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31OS.C22H29OS.2C21H27OS.C17H34N3.C15H13S.C14H28N2.C12H26N3.C12H19N2.C6H5NO2/c1-2-4-10-19(11-5-3-1)18-24-22-14-15-23(25-16-8-9-17-25)21-13-7-6-12-20(21)22;1-2-4-10-18(9-3-1)17-23-21-13-14-22(24-15-7-8-16-24)20-12-6-5-11-19(20)21;2*1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-12-11-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-2-3-4-9-15-12-7-14(8-13-15)16-10-5-6-11-16;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;8-6(9)5-2-1-3-7-4-5/h6-7,12-15,19H,1-5,8-11,16-18H2;5-6,11-14,18H,1-4,7-10,15-17H2;2*4-5,10-13,17H,1-3,6-9,14-16H2;17H,2-16H2,1H3;2-11H,1H3;14H,2-13H2,1H3;3-12H2,1-2H3;5-8H,2-4,9-10,13H2,1H3;1-4H,(H,8,9)/q4*+1;-1;+1;;2*-1;.

What are the key properties of (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?

(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 has a molecular weight of 2609.11 g/mol, XLogP of 40.48, 44 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161113884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).