2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C69H82N7O9+ — CID 157245850

IUPAC2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC[N+](C)(CCOCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O.O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C35H42N4O5.C34H39N3O4/c1-39(2,23-21-38-33(40)30-15-9-10-16-31(30)34(38)41)24-26-43-25-22-37-19-17-29(18-20-37)44-35(42)36-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28;38-32-29-17-8-9-18-30(29)33(39)37(32)23-13-4-2-1-3-12-22-36-24-20-27(21-25-36)41-34(40)35-31-19-11-10-16-28(31)26-14-6-5-7-15-26/h3-16,29,32H,17-26H2,1-2H3;5-11,14-19,27H,1-4,12-13,20-25H2,(H,35,40)/p+1
InChIKeyAVTGPDXPOUNUMU-UHFFFAOYSA-O
MW1153.45 g/mol
LogP11.36
Rot. Bonds25

About 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 157245850) has the molecular formula C69H82N7O9+ and a molecular weight of 1153.45 g/mol. Its IUPAC name is 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID157245850
Molecular FormulaC69H82N7O9+
Molecular Weight1153.45 g/mol
Exact Mass1152.62
IUPAC Name2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC[N+](C)(CCOCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O.O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C35H42N4O5.C34H39N3O4/c1-39(2,23-21-38-33(40)30-15-9-10-16-31(30)34(38)41)24-26-43-25-22-37-19-17-29(18-20-37)44-35(42)36-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28;38-32-29-17-8-9-18-30(29)33(39)37(32)23-13-4-2-1-3-12-22-36-24-20-27(21-25-36)41-34(40)35-31-19-11-10-16-28(31)26-14-6-5-7-15-26/h3-16,29,32H,17-26H2,1-2H3;5-11,14-19,27H,1-4,12-13,20-25H2,(H,35,40)/p+1
InChIKeyAVTGPDXPOUNUMU-UHFFFAOYSA-O
XLogP11.36
TPSA167.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.45
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 157245850) is 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is C[N+](C)(CCOCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O.O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is AVTGPDXPOUNUMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N4O5.C34H39N3O4/c1-39(2,23-21-38-33(40)30-15-9-10-16-31(30)34(38)41)24-26-43-25-22-37-19-17-29(18-20-37)44-35(42)36-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28;38-32-29-17-8-9-18-30(29)33(39)37(32)23-13-4-2-1-3-12-22-36-24-20-27(21-25-36)41-34(40)35-31-19-11-10-16-28(31)26-14-6-5-7-15-26/h3-16,29,32H,17-26H2,1-2H3;5-11,14-19,27H,1-4,12-13,20-25H2,(H,35,40)/p+1.
What are the key properties of 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 1153.45 g/mol, XLogP of 11.36, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethoxy]ethyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 157245850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).