[2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium

C30H50N6O2+2 — CID 145255039

IUPAC[2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1ccc(N)c(Cc2cc(N)cc(C)c2NC(=O)C[N+](CC)(CC)CC)c1
InChIInChI=1S/C30H48N6O2/c1-8-35(9-2,10-3)20-28(37)33-26-14-15-27(32)23(19-26)17-24-18-25(31)16-22(7)30(24)34-29(38)21-36(11-4,12-5)13-6/h14-16,18-19H,8-13,17,20-21,31-32H2,1-7H3/p+2
InChIKeyIPKWKEMRFNMGLP-UHFFFAOYSA-P
MW526.77 g/mol
LogP4.38
Rot. Bonds14

About [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium

[2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium (PubChem CID 145255039) has the molecular formula C30H50N6O2+2 and a molecular weight of 526.77 g/mol. Its IUPAC name is [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium.

Molecular Properties

Compound Name[2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium
PubChem CID145255039
Molecular FormulaC30H50N6O2+2
Molecular Weight526.77 g/mol
Exact Mass526.40
IUPAC Name[2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1ccc(N)c(Cc2cc(N)cc(C)c2NC(=O)C[N+](CC)(CC)CC)c1
InChIInChI=1S/C30H48N6O2/c1-8-35(9-2,10-3)20-28(37)33-26-14-15-27(32)23(19-26)17-24-18-25(31)16-22(7)30(24)34-29(38)21-36(11-4,12-5)13-6/h14-16,18-19H,8-13,17,20-21,31-32H2,1-7H3/p+2
InChIKeyIPKWKEMRFNMGLP-UHFFFAOYSA-P
XLogP4.38
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.77
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium 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

[2-(4-acetyloxy-2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 168796151
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
N-(4-amino-2-ethyl-6-methylphenyl)-3-methylbutanamide
CID 50879810
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 161410080
[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 168796135
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
CID 71473692
N-(3-amino-4-methylphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 62057767
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
CID 21463
N-(4-amino-2-ethyl-6-methylphenyl)-4-chlorobenzamide
CID 50880400
2-amino-N-(3-amino-4-methylphenyl)acetamide
CID 146654157
[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 155694476

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium?
The IUPAC name of [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium (CID 145255039) is [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium.
What is the SMILES notation for [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium?
The canonical SMILES for [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium is CC[N+](CC)(CC)CC(=O)Nc1ccc(N)c(Cc2cc(N)cc(C)c2NC(=O)C[N+](CC)(CC)CC)c1.
What is the InChIKey of [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium?
The InChIKey is IPKWKEMRFNMGLP-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H48N6O2/c1-8-35(9-2,10-3)20-28(37)33-26-14-15-27(32)23(19-26)17-24-18-25(31)16-22(7)30(24)34-29(38)21-36(11-4,12-5)13-6/h14-16,18-19H,8-13,17,20-21,31-32H2,1-7H3/p+2.
What are the key properties of [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium?
[2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium has a molecular weight of 526.77 g/mol, XLogP of 4.38, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium is sourced from PubChem (CID 145255039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).