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

C30H48N6O2+2 — CID 71473692

IUPAC[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1ccc(/N=N/c2c(C)cc(NC(=O)C[N+](CC)(CC)CC)cc2C)cc1
InChIInChI=1S/C30H46N6O2/c1-9-35(10-2,11-3)21-28(37)31-25-15-17-26(18-16-25)33-34-30-23(7)19-27(20-24(30)8)32-29(38)22-36(12-4,13-5)14-6/h15-20H,9-14,21-22H2,1-8H3/p+2
InChIKeyRKAUGPFCQGRNMZ-UHFFFAOYSA-P
MW524.75 g/mol
LogP6.35
Rot. Bonds14

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

[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium (PubChem CID 71473692) has the molecular formula C30H48N6O2+2 and a molecular weight of 524.75 g/mol. Its IUPAC name is [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium.

Molecular Properties

Compound Name[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
PubChem CID71473692
Molecular FormulaC30H48N6O2+2
Molecular Weight524.75 g/mol
Exact Mass524.38
IUPAC Name[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)Nc1ccc(/N=N/c2c(C)cc(NC(=O)C[N+](CC)(CC)CC)cc2C)cc1
InChIInChI=1S/C30H46N6O2/c1-9-35(10-2,11-3)21-28(37)31-25-15-17-26(18-16-25)33-34-30-23(7)19-27(20-24(30)8)32-29(38)22-36(12-4,13-5)14-6/h15-20H,9-14,21-22H2,1-8H3/p+2
InChIKeyRKAUGPFCQGRNMZ-UHFFFAOYSA-P
XLogP6.35
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
CID 44604482
triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate
CID 44604568
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
[2-[4-[(2-hydroxy-5-methylphenyl)diazenyl]anilino]-2-oxoethyl]-trimethylazanium
CID 136707795
[2-(2-chloro-4-hydroxy-6-methylanilino)-2-oxoethyl]-triethylazanium
CID 168796135
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
[2-[4-amino-3-[[5-amino-3-methyl-2-[[2-(triethylazaniumyl)acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-triethylazanium
CID 145255039
3-methyl-N-(4-phenyldiazenylphenyl)butanamide
CID 4650351
2-[[3-cyano-4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 170908775
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418970
N-[3-methyl-4-[2-methyl-4-(propanoylamino)phenyl]phenyl]propanamide
CID 4316551
[2-(4-azidoanilino)-2-oxoethyl]-trimethylazanium
CID 175473282

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium?
The IUPAC name of [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium (CID 71473692) is [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium.
What is the SMILES notation for [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium?
The canonical SMILES for [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium is CC[N+](CC)(CC)CC(=O)Nc1ccc(/N=N/c2c(C)cc(NC(=O)C[N+](CC)(CC)CC)cc2C)cc1.
What is the InChIKey of [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium?
The InChIKey is RKAUGPFCQGRNMZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H46N6O2/c1-9-35(10-2,11-3)21-28(37)31-25-15-17-26(18-16-25)33-34-30-23(7)19-27(20-24(30)8)32-29(38)22-36(12-4,13-5)14-6/h15-20H,9-14,21-22H2,1-8H3/p+2.
What are the key properties of [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium?
[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium has a molecular weight of 524.75 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium is sourced from PubChem (CID 71473692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).