2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium

C38H41N4O4+ — CID 20625025

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
SMILESC[N+](C)(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C38H40N4O4/c1-42(2,25-24-41-36(43)33-17-8-9-18-34(33)37(41)44)27-30-15-7-6-14-29(30)26-40-22-20-31(21-23-40)46-38(45)39-35-19-11-10-16-32(35)28-12-4-3-5-13-28/h3-19,31H,20-27H2,1-2H3/p+1
InChIKeyJIZNMOIPXLBKMV-UHFFFAOYSA-O
MW617.77 g/mol
LogP6.44
Rot. Bonds10

About 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium

2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium (PubChem CID 20625025) has the molecular formula C38H41N4O4+ and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
PubChem CID20625025
Molecular FormulaC38H41N4O4+
Molecular Weight617.77 g/mol
Exact Mass617.31
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
SMILESC[N+](C)(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C38H40N4O4/c1-42(2,25-24-41-36(43)33-17-8-9-18-34(33)37(41)44)27-30-15-7-6-14-29(30)26-40-22-20-31(21-23-40)46-38(45)39-35-19-11-10-16-32(35)28-12-4-3-5-13-28/h3-19,31H,20-27H2,1-2H3/p+1
InChIKeyJIZNMOIPXLBKMV-UHFFFAOYSA-O
XLogP6.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium (CID 20625025) is 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium is C[N+](C)(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?
The InChIKey is JIZNMOIPXLBKMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H40N4O4/c1-42(2,25-24-41-36(43)33-17-8-9-18-34(33)37(41)44)27-30-15-7-6-14-29(30)26-40-22-20-31(21-23-40)46-38(45)39-35-19-11-10-16-32(35)28-12-4-3-5-13-28/h3-19,31H,20-27H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?
2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium has a molecular weight of 617.77 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 20625025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).