[2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium

C23H26N3O4+ — CID 8766730

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)CC(=O)NC(C)(C)C
InChIInChI=1S/C23H25N3O4/c1-23(2,3)25-19(28)13-26(4)12-18(27)24-17-11-7-10-16-20(17)22(30)15-9-6-5-8-14(15)21(16)29/h5-11H,12-13H2,1-4H3,(H,24,27)(H,25,28)/p+1
InChIKeyQPVSMSRDVHZTMS-UHFFFAOYSA-O
MW408.48 g/mol
LogP0.83
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 8766730) has the molecular formula C23H26N3O4+ and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID8766730
Molecular FormulaC23H26N3O4+
Molecular Weight408.48 g/mol
Exact Mass408.19
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)CC(=O)NC(C)(C)C
InChIInChI=1S/C23H25N3O4/c1-23(2,3)25-19(28)13-26(4)12-18(27)24-17-11-7-10-16-20(17)22(30)15-9-6-5-8-14(15)21(16)29/h5-11H,12-13H2,1-4H3,(H,24,27)(H,25,28)/p+1
InChIKeyQPVSMSRDVHZTMS-UHFFFAOYSA-O
XLogP0.83
TPSA96.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8756671
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8768505
N-(9,10-dioxoanthracen-1-yl)-2-(dipropylamino)acetamide
CID 34599401
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8768897
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium
CID 8766744
[2-(4-acetylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8766689
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-(2-hydroxyethyl)azanium
CID 7343695
[2-(tert-butylamino)-2-oxoethyl]-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 8756761

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium (CID 8766730) is [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is QPVSMSRDVHZTMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,3)25-19(28)13-26(4)12-18(27)24-17-11-7-10-16-20(17)22(30)15-9-6-5-8-14(15)21(16)29/h5-11H,12-13H2,1-4H3,(H,24,27)(H,25,28)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 408.48 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8766730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).