[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium

C30H47N4O2S+ — CID 155395095

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium
SMILESCCC[N+](CCC)(CCSCN(C)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C30H46N4O2S/c1-8-16-34(17-9-2,21-28(36)32-30-25(5)14-11-15-26(30)6)18-19-37-22-33(7)20-27(35)31-29-23(3)12-10-13-24(29)4/h10-15H,8-9,16-22H2,1-7H3,(H-,31,32,35,36)/p+1
InChIKeyKNROKTCFLNDKJJ-UHFFFAOYSA-O
MW527.80 g/mol
LogP5.76
Rot. Bonds15

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium (PubChem CID 155395095) has the molecular formula C30H47N4O2S+ and a molecular weight of 527.80 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium
PubChem CID155395095
Molecular FormulaC30H47N4O2S+
Molecular Weight527.80 g/mol
Exact Mass527.34
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium
SMILESCCC[N+](CCC)(CCSCN(C)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C30H46N4O2S/c1-8-16-34(17-9-2,21-28(36)32-30-25(5)14-11-15-26(30)6)18-19-37-22-33(7)20-27(35)31-29-23(3)12-10-13-24(29)4/h10-15H,8-9,16-22H2,1-7H3,(H-,31,32,35,36)/p+1
InChIKeyKNROKTCFLNDKJJ-UHFFFAOYSA-O
XLogP5.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.80
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[2-(2,6-dimethylanilino)-2-oxoethyl]-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]butyl]-diethylazanium
CID 139405008
7-[butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 139404927
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-dipropylazanium
CID 139407066
N-(2,6-dimethylphenyl)-2-[methyl(methylsulfonylsulfanylmethyl)amino]acetamide
CID 22174350
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-propylamino]ethoxy]ethoxy]ethyl]-diethylazanium
CID 139405014
[2-(2,6-dimethylanilino)-2-oxoethyl]-[7-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]heptyl]-ethyl-propylazanium
CID 139406965
N-(2,6-dimethylphenyl)-2-[(2,5-dimethylphenyl)methyl-methylamino]acetamide
CID 9221850
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium (CID 155395095) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium is CCC[N+](CCC)(CCSCN(C)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium?
The InChIKey is KNROKTCFLNDKJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H46N4O2S/c1-8-16-34(17-9-2,21-28(36)32-30-25(5)14-11-15-26(30)6)18-19-37-22-33(7)20-27(35)31-29-23(3)12-10-13-24(29)4/h10-15H,8-9,16-22H2,1-7H3,(H-,31,32,35,36)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium has a molecular weight of 527.80 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]methylsulfanyl]ethyl]-dipropylazanium is sourced from PubChem (CID 155395095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).