[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C180H233N19O18+4 — CID 158715938

IUPAC[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC=C(CN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)C[N+](C)(C)CCCCN1C(=O)c2ccccc2C1=O.CCN(C)CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.C[N+](C)(C/C=C/CN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H52N4O4.C38H48N4O4.C37H44N4O4.C36H42N4O4.C29H43N3O2/c1-44(2,31-17-27-43-38(45)35-22-13-14-23-36(35)39(43)46)30-16-6-4-3-5-15-26-42-28-24-34(25-29-42)48-40(47)41-37(32-18-9-7-10-19-32)33-20-11-8-12-21-33;1-42(2,29-15-25-41-36(43)33-20-11-12-21-34(33)37(41)44)28-14-4-3-13-24-40-26-22-32(23-27-40)46-38(45)39-35(30-16-7-5-8-17-30)31-18-9-6-10-19-31;1-28(27-41(2,3)25-13-12-22-40-35(42)32-18-10-11-19-33(32)36(40)43)26-39-23-20-31(21-24-39)45-37(44)38-34(29-14-6-4-7-15-29)30-16-8-5-9-17-30;1-40(2,27-13-23-39-34(41)31-18-9-10-19-32(31)35(39)42)26-12-11-22-38-24-20-30(21-25-38)44-36(43)37-33(28-14-5-3-6-15-28)29-16-7-4-8-17-29;1-3-31(2)21-13-6-4-5-7-14-22-32-23-19-26(20-24-32)34-29(33)30-28-18-12-11-17-27(28)25-15-9-8-10-16-25/h7-14,18-23,34,37H,3-6,15-17,24-31H2,1-2H3;5-12,16-21,32,35H,3-4,13-15,22-29H2,1-2H3;4-11,14-19,31,34H,1,12-13,20-27H2,2-3H3;3-12,14-19,30,33H,13,20-27H2,1-2H3;8-12,15-18,26H,3-7,13-14,19-24H2,1-2H3,(H,30,33)/p+4/b;;;12-11+;
InChIKeyIJHSYNCFZSAKMI-PMGULAACSA-R
MW2950.96 g/mol
LogP30.98
Rot. Bonds70

About [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 158715938) has the molecular formula C180H233N19O18+4 and a molecular weight of 2950.96 g/mol. Its IUPAC name is [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID158715938
Molecular FormulaC180H233N19O18+4
Molecular Weight2950.96 g/mol
Exact Mass2948.79
IUPAC Name[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC=C(CN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)C[N+](C)(C)CCCCN1C(=O)c2ccccc2C1=O.CCN(C)CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.C[N+](C)(C/C=C/CN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H52N4O4.C38H48N4O4.C37H44N4O4.C36H42N4O4.C29H43N3O2/c1-44(2,31-17-27-43-38(45)35-22-13-14-23-36(35)39(43)46)30-16-6-4-3-5-15-26-42-28-24-34(25-29-42)48-40(47)41-37(32-18-9-7-10-19-32)33-20-11-8-12-21-33;1-42(2,29-15-25-41-36(43)33-20-11-12-21-34(33)37(41)44)28-14-4-3-13-24-40-26-22-32(23-27-40)46-38(45)39-35(30-16-7-5-8-17-30)31-18-9-6-10-19-31;1-28(27-41(2,3)25-13-12-22-40-35(42)32-18-10-11-19-33(32)36(40)43)26-39-23-20-31(21-24-39)45-37(44)38-34(29-14-6-4-7-15-29)30-16-8-5-9-17-30;1-40(2,27-13-23-39-34(41)31-18-9-10-19-32(31)35(39)42)26-12-11-22-38-24-20-30(21-25-38)44-36(43)37-33(28-14-5-3-6-15-28)29-16-7-4-8-17-29;1-3-31(2)21-13-6-4-5-7-14-22-32-23-19-26(20-24-32)34-29(33)30-28-18-12-11-17-27(28)25-15-9-8-10-16-25/h7-14,18-23,34,37H,3-6,15-17,24-31H2,1-2H3;5-12,16-21,32,35H,3-4,13-15,22-29H2,1-2H3;4-11,14-19,31,34H,1,12-13,20-27H2,2-3H3;3-12,14-19,30,33H,13,20-27H2,1-2H3;8-12,15-18,26H,3-7,13-14,19-24H2,1-2H3,(H,30,33)/p+4/b;;;12-11+;
InChIKeyIJHSYNCFZSAKMI-PMGULAACSA-R
XLogP30.98
TPSA360.61 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds70
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002950.96
LogP ≤ 530.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 158715938) is [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is C=C(CN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)C[N+](C)(C)CCCCN1C(=O)c2ccccc2C1=O.CCN(C)CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.C[N+](C)(C/C=C/CN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is IJHSYNCFZSAKMI-PMGULAACSA-R. The full InChI is InChI=1S/C40H52N4O4.C38H48N4O4.C37H44N4O4.C36H42N4O4.C29H43N3O2/c1-44(2,31-17-27-43-38(45)35-22-13-14-23-36(35)39(43)46)30-16-6-4-3-5-15-26-42-28-24-34(25-29-42)48-40(47)41-37(32-18-9-7-10-19-32)33-20-11-8-12-21-33;1-42(2,29-15-25-41-36(43)33-20-11-12-21-34(33)37(41)44)28-14-4-3-13-24-40-26-22-32(23-27-40)46-38(45)39-35(30-16-7-5-8-17-30)31-18-9-6-10-19-31;1-28(27-41(2,3)25-13-12-22-40-35(42)32-18-10-11-19-33(32)36(40)43)26-39-23-20-31(21-24-39)45-37(44)38-34(29-14-6-4-7-15-29)30-16-8-5-9-17-30;1-40(2,27-13-23-39-34(41)31-18-9-10-19-32(31)35(39)42)26-12-11-22-38-24-20-30(21-25-38)44-36(43)37-33(28-14-5-3-6-15-28)29-16-7-4-8-17-29;1-3-31(2)21-13-6-4-5-7-14-22-32-23-19-26(20-24-32)34-29(33)30-28-18-12-11-17-27(28)25-15-9-8-10-16-25/h7-14,18-23,34,37H,3-6,15-17,24-31H2,1-2H3;5-12,16-21,32,35H,3-4,13-15,22-29H2,1-2H3;4-11,14-19,31,34H,1,12-13,20-27H2,2-3H3;3-12,14-19,30,33H,13,20-27H2,1-2H3;8-12,15-18,26H,3-7,13-14,19-24H2,1-2H3,(H,30,33)/p+4/b;;;12-11+;.
What are the key properties of [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 2950.96 g/mol, XLogP of 30.98, 70 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;6-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;2-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]prop-2-enyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[8-[ethyl(methyl)amino]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 158715938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).