4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C150H173N15O14+2 — CID 157397898

IUPAC4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.CN(CCCN1C(=O)c2ccccc2C1=O)Cc1cccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1.C[N+](C)(C/C=C/CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H43N3O2.C38H40N4O4.C37H46N4O4.C36H42N4O4/c1-41(25-11-19-37-34-16-7-5-14-31(34)21-22-32-15-6-8-17-35(32)37)28-29-42-26-23-33(24-27-42)44-39(43)40-38-20-10-9-18-36(38)30-12-3-2-4-13-30;1-40(21-10-22-42-36(43)33-16-5-6-17-34(33)37(42)44)26-28-11-9-12-29(25-28)27-41-23-19-31(20-24-41)46-38(45)39-35-18-8-7-15-32(35)30-13-3-2-4-14-30;1-41(2,28-14-12-24-40-35(42)32-19-9-10-20-33(32)36(40)43)27-13-11-23-39-25-21-31(22-26-39)45-37(44)38-34(29-15-5-3-6-16-29)30-17-7-4-8-18-30;1-40(2,27-13-11-23-39-34(41)31-17-6-7-18-32(31)35(39)42)26-12-10-22-38-24-20-29(21-25-38)44-36(43)37-33-19-9-8-16-30(33)28-14-4-3-5-15-28/h2-10,12-20,33H,11,21-29H2,1H3,(H,40,43);2-9,11-18,25,31H,10,19-24,26-27H2,1H3,(H,39,45);3-10,15-20,31,34H,11-14,21-28H2,1-2H3;3-10,12,14-19,29H,11,13,20-27H2,1-2H3/p+2/b;;;12-10+
InChIKeyBVQHEQGVSVBOGO-WMZPWDRBSA-P
MW2410.12 g/mol
LogP26.58
Rot. Bonds46

About 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 157397898) has the molecular formula C150H173N15O14+2 and a molecular weight of 2410.12 g/mol. Its IUPAC name is 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID157397898
Molecular FormulaC150H173N15O14+2
Molecular Weight2410.12 g/mol
Exact Mass2408.33
IUPAC Name4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.CN(CCCN1C(=O)c2ccccc2C1=O)Cc1cccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1.C[N+](C)(C/C=C/CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H43N3O2.C38H40N4O4.C37H46N4O4.C36H42N4O4/c1-41(25-11-19-37-34-16-7-5-14-31(34)21-22-32-15-6-8-17-35(32)37)28-29-42-26-23-33(24-27-42)44-39(43)40-38-20-10-9-18-36(38)30-12-3-2-4-13-30;1-40(21-10-22-42-36(43)33-16-5-6-17-34(33)37(42)44)26-28-11-9-12-29(25-28)27-41-23-19-31(20-24-41)46-38(45)39-35-18-8-7-15-32(35)30-13-3-2-4-14-30;1-41(2,28-14-12-24-40-35(42)32-19-9-10-20-33(32)36(40)43)27-13-11-23-39-25-21-31(22-26-39)45-37(44)38-34(29-15-5-3-6-16-29)30-17-7-4-8-18-30;1-40(2,27-13-11-23-39-34(41)31-17-6-7-18-32(31)35(39)42)26-12-10-22-38-24-20-29(21-25-38)44-36(43)37-33-19-9-8-16-30(33)28-14-4-3-5-15-28/h2-10,12-20,33H,11,21-29H2,1H3,(H,40,43);2-9,11-18,25,31H,10,19-24,26-27H2,1H3,(H,39,45);3-10,15-20,31,34H,11-14,21-28H2,1-2H3;3-10,12,14-19,29H,11,13,20-27H2,1-2H3/p+2/b;;;12-10+
InChIKeyBVQHEQGVSVBOGO-WMZPWDRBSA-P
XLogP26.58
TPSA284.90 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds46
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002410.12
LogP ≤ 526.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'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'}

Analyze 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 157397898) is 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCC=C1c2ccccc2CCc2ccccc21)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.CN(CCCN1C(=O)c2ccccc2C1=O)Cc1cccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1.C[N+](C)(C/C=C/CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is BVQHEQGVSVBOGO-WMZPWDRBSA-P. The full InChI is InChI=1S/C39H43N3O2.C38H40N4O4.C37H46N4O4.C36H42N4O4/c1-41(25-11-19-37-34-16-7-5-14-31(34)21-22-32-15-6-8-17-35(32)37)28-29-42-26-23-33(24-27-42)44-39(43)40-38-20-10-9-18-36(38)30-12-3-2-4-13-30;1-40(21-10-22-42-36(43)33-16-5-6-17-34(33)37(42)44)26-28-11-9-12-29(25-28)27-41-23-19-31(20-24-41)46-38(45)39-35-18-8-7-15-32(35)30-13-3-2-4-14-30;1-41(2,28-14-12-24-40-35(42)32-19-9-10-20-33(32)36(40)43)27-13-11-23-39-25-21-31(22-26-39)45-37(44)38-34(29-15-5-3-6-16-29)30-17-7-4-8-18-30;1-40(2,27-13-11-23-39-34(41)31-17-6-7-18-32(31)35(39)42)26-12-10-22-38-24-20-29(21-25-38)44-36(43)37-33-19-9-8-16-30(33)28-14-4-3-5-15-28/h2-10,12-20,33H,11,21-29H2,1H3,(H,40,43);2-9,11-18,25,31H,10,19-24,26-27H2,1H3,(H,39,45);3-10,15-20,31,34H,11-14,21-28H2,1-2H3;3-10,12,14-19,29H,11,13,20-27H2,1-2H3/p+2/b;;;12-10+.
What are the key properties of 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 2410.12 g/mol, XLogP of 26.58, 46 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]butyl-[4-(1,3-dioxoisoindol-2-yl)butyl]-dimethylazanium;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;[1-[[3-[[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 157397898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).