3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium

C37H47N4O4+ — CID 20625281

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium
SMILESC[N+](C)(CCCCCCN1CCC(C(=O)ONc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H47N4O4/c1-41(2,28-14-24-40-35(42)32-18-8-9-19-33(32)36(40)43)27-13-4-3-12-23-39-25-21-30(22-26-39)37(44)45-38-34-20-11-10-17-31(34)29-15-6-5-7-16-29/h5-11,15-20,30,38H,3-4,12-14,21-28H2,1-2H3/q+1
InChIKeyMWOCTXAKXJGZIX-UHFFFAOYSA-N
MW611.81 g/mol
LogP6.26
Rot. Bonds15

About 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium

3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium (PubChem CID 20625281) has the molecular formula C37H47N4O4+ and a molecular weight of 611.81 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium
PubChem CID20625281
Molecular FormulaC37H47N4O4+
Molecular Weight611.81 g/mol
Exact Mass611.36
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium
SMILESC[N+](C)(CCCCCCN1CCC(C(=O)ONc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H47N4O4/c1-41(2,28-14-24-40-35(42)32-18-8-9-19-33(32)36(40)43)27-13-4-3-12-23-39-25-21-30(22-26-39)37(44)45-38-34-20-11-10-17-31(34)29-15-6-5-7-16-29/h5-11,15-20,30,38H,3-4,12-14,21-28H2,1-2H3/q+1
InChIKeyMWOCTXAKXJGZIX-UHFFFAOYSA-N
XLogP6.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 20625160
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129
2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
CID 20625017
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
CID 20625157
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium
CID 20625191
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
2-[2-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]ethyl-methylamino]ethyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;[1-[[4-[[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate;[1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 157389054
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140
cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625286
2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625084
[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625194

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium (CID 20625281) is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium is C[N+](C)(CCCCCCN1CCC(C(=O)ONc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium?
The InChIKey is MWOCTXAKXJGZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N4O4/c1-41(2,28-14-24-40-35(42)32-18-8-9-19-33(32)36(40)43)27-13-4-3-12-23-39-25-21-30(22-26-39)37(44)45-38-34-20-11-10-17-31(34)29-15-6-5-7-16-29/h5-11,15-20,30,38H,3-4,12-14,21-28H2,1-2H3/q+1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium?
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium has a molecular weight of 611.81 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-[4-(2-phenylanilino)oxycarbonylpiperidin-1-yl]hexyl]azanium is sourced from PubChem (CID 20625281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).