butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium

C35H55ClN3O2+ — CID 158132568

IUPACbutyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium
SMILESCCCC[N+](CCC)(CCCCCCCCNCC(=O)Nc1c(C)cccc1C)CC(=O)Cc1c(C)cccc1Cl
InChIInChI=1S/C35H54ClN3O2/c1-6-8-23-39(22-7-2,27-31(40)25-32-28(3)17-16-20-33(32)36)24-14-12-10-9-11-13-21-37-26-34(41)38-35-29(4)18-15-19-30(35)5/h15-20,37H,6-14,21-27H2,1-5H3/p+1
InChIKeyFSYOUYXURFZQJZ-UHFFFAOYSA-O
MW585.30 g/mol
LogP7.97
Rot. Bonds21

About butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium

butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium (PubChem CID 158132568) has the molecular formula C35H55ClN3O2+ and a molecular weight of 585.30 g/mol. Its IUPAC name is butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium.

Molecular Properties

Compound Namebutyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium
PubChem CID158132568
Molecular FormulaC35H55ClN3O2+
Molecular Weight585.30 g/mol
Exact Mass584.40
IUPAC Namebutyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium
SMILESCCCC[N+](CCC)(CCCCCCCCNCC(=O)Nc1c(C)cccc1C)CC(=O)Cc1c(C)cccc1Cl
InChIInChI=1S/C35H54ClN3O2/c1-6-8-23-39(22-7-2,27-31(40)25-32-28(3)17-16-20-33(32)36)24-14-12-10-9-11-13-21-37-26-34(41)38-35-29(4)18-15-19-30(35)5/h15-20,37H,6-14,21-27H2,1-5H3/p+1
InChIKeyFSYOUYXURFZQJZ-UHFFFAOYSA-O
XLogP7.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.30
LogP ≤ 57.97
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'}

Analyze butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
CID 139406965
[10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide
CID 162208774
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
N-(2,3-dichlorophenyl)-2-(hexadecylamino)acetamide
CID 54808960
2-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]heptylamino]-N-(2,6-dimethylphenyl)acetamide
CID 155395021
N-(2,6-dichlorophenyl)-2-(3-hydroxypropylamino)acetamide
CID 43405278
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
CID 3079018
[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
CID 20801
N-(2,3-dimethylphenyl)-2-(hexadecylamino)acetamide
CID 54808961
N-(2,6-dichlorophenyl)-2-[(5-hydroxy-4-methylpentyl)amino]acetamide
CID 106160091
N-(3-chlorophenyl)-2-(hexadecylamino)acetamide
CID 54809142
N-(3-chlorophenyl)-2-(octylamino)acetamide
CID 78914396

Frequently Asked Questions

What is the IUPAC name of butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium?
The IUPAC name of butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium (CID 158132568) is butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium.
What is the SMILES notation for butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium?
The canonical SMILES for butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium is CCCC[N+](CCC)(CCCCCCCCNCC(=O)Nc1c(C)cccc1C)CC(=O)Cc1c(C)cccc1Cl.
What is the InChIKey of butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium?
The InChIKey is FSYOUYXURFZQJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H54ClN3O2/c1-6-8-23-39(22-7-2,27-31(40)25-32-28(3)17-16-20-33(32)36)24-14-12-10-9-11-13-21-37-26-34(41)38-35-29(4)18-15-19-30(35)5/h15-20,37H,6-14,21-27H2,1-5H3/p+1.
What are the key properties of butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium?
butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium has a molecular weight of 585.30 g/mol, XLogP of 7.97, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium is sourced from PubChem (CID 158132568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).