[(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid

C103H133N8O16+ — CID 157189162

About [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid

[(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid (PubChem CID 157189162) has the molecular formula C103H133N8O16+ and a molecular weight of 1739.24 g/mol. Its IUPAC name is [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid.

Molecular Properties

• Compound Name: [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid
• PubChem CID: 157189162
• Molecular Formula: C103H133N8O16+
• Molecular Weight: 1739.24 g/mol
• Exact Mass: 1737.98
• IUPAC Name: [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid
• SMILES: CCOC(=O)[C@@H](CC[C@@H](C(=O)OCC)N1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)[N+](C)(C)CCCCCCOCc1ccccc1OC.O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.O=C(O)CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C44H61N3O8.C30H42N2O4.C29H29N3O4/c1-6-53-42(48)39(46-29-27-36(28-30-46)55-44(50)45-38-23-15-14-22-37(38)34-19-11-10-12-20-34)25-26-40(43(49)54-7-2)47(3,4)31-17-8-9-18-32-52-33-35-21-13-16-24-41(35)51-5;33-29(34)19-11-6-4-2-1-3-5-7-14-22-32-23-20-26(21-24-32)36-30(35)31-28-18-13-12-17-27(28)25-15-9-8-10-16-25;33-27-24-12-4-5-13-25(24)28(34)32(27)18-8-17-31-19-15-22(16-20-31)36-29(35)30-26-14-7-6-11-23(26)21-9-2-1-3-10-21/h10-16,19-24,36,39-40H,6-9,17-18,25-33H2,1-5H3;8-10,12-13,15-18,26H,1-7,11,14,19-24H2,(H,31,35)(H,33,34);1-7,9-14,22H,8,15-20H2,(H,30,35)/p+1/t39-,40+;;/m0../s1
• InChIKey: APMIYZFIUPERHT-IBBBAUQKSA-O
• XLogP: 20.28
• TPSA: 270.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.24
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid?

The IUPAC name of [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid (CID 157189162) is [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid.

What is the SMILES notation for [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid?

The canonical SMILES for [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid is CCOC(=O)[C@@H](CC[C@@H](C(=O)OCC)N1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)[N+](C)(C)CCCCCCOCc1ccccc1OC.O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.O=C(O)CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.

What is the InChIKey of [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid?

The InChIKey is APMIYZFIUPERHT-IBBBAUQKSA-O. The full InChI is InChI=1S/C44H61N3O8.C30H42N2O4.C29H29N3O4/c1-6-53-42(48)39(46-29-27-36(28-30-46)55-44(50)45-38-23-15-14-22-37(38)34-19-11-10-12-20-34)25-26-40(43(49)54-7-2)47(3,4)31-17-8-9-18-32-52-33-35-21-13-16-24-41(35)51-5;33-29(34)19-11-6-4-2-1-3-5-7-14-22-32-23-20-26(21-24-32)36-30(35)31-28-18-13-12-17-27(28)25-15-9-8-10-16-25;33-27-24-12-4-5-13-25(24)28(34)32(27)18-8-17-31-19-15-22(16-20-31)36-29(35)30-26-14-7-6-11-23(26)21-9-2-1-3-10-21/h10-16,19-24,36,39-40H,6-9,17-18,25-33H2,1-5H3;8-10,12-13,15-18,26H,1-7,11,14,19-24H2,(H,31,35)(H,33,34);1-7,9-14,22H,8,15-20H2,(H,30,35)/p+1/t39-,40+;;/m0../s1.

What are the key properties of [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid?

[(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid has a molecular weight of 1739.24 g/mol, XLogP of 20.28, 44 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-1,6-diethoxy-1,6-dioxo-5-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]hexan-2-yl]-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium;[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;12-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]dodecanoic acid is sourced from PubChem (CID 157189162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).