[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium

C15H23N4O4+ — CID 8717795

IUPAC[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](C)CC(=O)N(C)C)c1C
InChIInChI=1S/C15H22N4O4/c1-10-6-7-12(19(22)23)15(11(10)2)16-13(20)8-18(5)9-14(21)17(3)4/h6-7H,8-9H2,1-5H3,(H,16,20)/p+1
InChIKeyVQXSNXSXSXJWAP-UHFFFAOYSA-O
MW323.37 g/mol
LogP-0.25
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium

[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8717795) has the molecular formula C15H23N4O4+ and a molecular weight of 323.37 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID8717795
Molecular FormulaC15H23N4O4+
Molecular Weight323.37 g/mol
Exact Mass323.17
IUPAC Name[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](C)CC(=O)N(C)C)c1C
InChIInChI=1S/C15H22N4O4/c1-10-6-7-12(19(22)23)15(11(10)2)16-13(20)8-18(5)9-14(21)17(3)4/h6-7H,8-9H2,1-5H3,(H,16,20)/p+1
InChIKeyVQXSNXSXSXJWAP-UHFFFAOYSA-O
XLogP-0.25
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558894
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710504
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8709146
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084
N-(2,3-dimethyl-6-nitrophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 8676685
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8709670
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711982
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8978323

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium (CID 8717795) is [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](C)CC(=O)N(C)C)c1C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is VQXSNXSXSXJWAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N4O4/c1-10-6-7-12(19(22)23)15(11(10)2)16-13(20)8-18(5)9-14(21)17(3)4/h6-7H,8-9H2,1-5H3,(H,16,20)/p+1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium?
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 323.37 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8717795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).