[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium

C32H51N4O2+ — CID 139406965

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
SMILESCCC[N+](CC)(CCCCCCCNCC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C32H50N4O2/c1-7-21-36(8-2,24-30(38)35-32-27(5)18-15-19-28(32)6)22-13-11-9-10-12-20-33-23-29(37)34-31-25(3)16-14-17-26(31)4/h14-19,33H,7-13,20-24H2,1-6H3,(H-,34,35,37,38)/p+1
InChIKeyMGSJOVUMWHESAP-UHFFFAOYSA-O
MW523.79 g/mol
LogP6.28
Rot. Bonds17

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium (PubChem CID 139406965) has the molecular formula C32H51N4O2+ and a molecular weight of 523.79 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
PubChem CID139406965
Molecular FormulaC32H51N4O2+
Molecular Weight523.79 g/mol
Exact Mass523.40
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
SMILESCCC[N+](CC)(CCCCCCCNCC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C32H50N4O2/c1-7-21-36(8-2,24-30(38)35-32-27(5)18-15-19-28(32)6)22-13-11-9-10-12-20-33-23-29(37)34-31-25(3)16-14-17-26(31)4/h14-19,33H,7-13,20-24H2,1-6H3,(H-,34,35,37,38)/p+1
InChIKeyMGSJOVUMWHESAP-UHFFFAOYSA-O
XLogP6.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.79
LogP ≤ 56.28
H-Bond Donors ≤ 53
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 [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
butyl-[3-(2-chloro-6-methylphenyl)-2-oxopropyl]-[8-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]octyl]-propylazanium
CID 158132568
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
[2-(2,6-dimethylanilino)-2-oxoethyl]-[8-[2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]octyl]-ethyl-propylazanium
CID 139406977
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 139404927
[10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide
CID 162208774
[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
CID 139405008
2-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]heptylamino]-N-(2,6-dimethylphenyl)acetamide
CID 155395021
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
CID 3079018

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium (CID 139406965) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium is CCC[N+](CC)(CCCCCCCNCC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium?
The InChIKey is MGSJOVUMWHESAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H50N4O2/c1-7-21-36(8-2,24-30(38)35-32-27(5)18-15-19-28(32)6)22-13-11-9-10-12-20-33-23-29(37)34-31-25(3)16-14-17-26(31)4/h14-19,33H,7-13,20-24H2,1-6H3,(H-,34,35,37,38)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium has a molecular weight of 523.79 g/mol, XLogP of 6.28, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium is sourced from PubChem (CID 139406965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).