[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium

C37H59N4O2+ — CID 139406977

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium
SMILESCCC[N+](CC)(CCCCCCCCN1CCCCC1C(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C37H58N4O2/c1-7-26-41(8-2,28-34(42)38-35-29(3)19-17-20-30(35)4)27-16-12-10-9-11-14-24-40-25-15-13-23-33(40)37(43)39-36-31(5)21-18-22-32(36)6/h17-22,33H,7-16,23-28H2,1-6H3,(H-,38,39,42,43)/p+1
InChIKeyQNAVVYUUYVPGNP-UHFFFAOYSA-O
MW591.91 g/mol
LogP7.94
Rot. Bonds17

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium (PubChem CID 139406977) has the molecular formula C37H59N4O2+ and a molecular weight of 591.91 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium
PubChem CID139406977
Molecular FormulaC37H59N4O2+
Molecular Weight591.91 g/mol
Exact Mass591.46
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium
SMILESCCC[N+](CC)(CCCCCCCCN1CCCCC1C(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C37H58N4O2/c1-7-26-41(8-2,28-34(42)38-35-29(3)19-17-20-30(35)4)27-16-12-10-9-11-14-24-40-25-15-13-23-33(40)37(43)39-36-31(5)21-18-22-32(36)6/h17-22,33H,7-16,23-28H2,1-6H3,(H-,38,39,42,43)/p+1
InChIKeyQNAVVYUUYVPGNP-UHFFFAOYSA-O
XLogP7.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.91
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]heptyl]-(5-hydroxypentyl)-(5-sulfanylpentyl)azanium
CID 155036747
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
CID 139406965
(2S)-1-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]octyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 139404957
1-(3-chloropropyl)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
CID 174852348
(2S)-N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 156775866
N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 174853104

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium (CID 139406977) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium is CCC[N+](CC)(CCCCCCCCN1CCCCC1C(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium?
The InChIKey is QNAVVYUUYVPGNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H58N4O2/c1-7-26-41(8-2,28-34(42)38-35-29(3)19-17-20-30(35)4)27-16-12-10-9-11-14-24-40-25-15-13-23-33(40)37(43)39-36-31(5)21-18-22-32(36)6/h17-22,33H,7-16,23-28H2,1-6H3,(H-,38,39,42,43)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium has a molecular weight of 591.91 g/mol, XLogP of 7.94, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium is sourced from PubChem (CID 139406977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).