[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

C18H33N5O2+2 — CID 7639176

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCC[NH+](C)C)[NH+](C)C)cc1
InChIInChI=1S/C18H31N5O2/c1-21(2)12-11-19-17(24)18(25)20-13-16(23(5)6)14-7-9-15(10-8-14)22(3)4/h7-10,16H,11-13H2,1-6H3,(H,19,24)(H,20,25)/p+2/t16-/m0/s1
InChIKeyACPRMGJSKASSHQ-INIZCTEOSA-P
MW351.50 g/mol
LogP-2.68
Rot. Bonds8

About [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (PubChem CID 7639176) has the molecular formula C18H33N5O2+2 and a molecular weight of 351.50 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
PubChem CID7639176
Molecular FormulaC18H33N5O2+2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCC[NH+](C)C)[NH+](C)C)cc1
InChIInChI=1S/C18H31N5O2/c1-21(2)12-11-19-17(24)18(25)20-13-16(23(5)6)14-7-9-15(10-8-14)22(3)4/h7-10,16H,11-13H2,1-6H3,(H,19,24)(H,20,25)/p+2/t16-/m0/s1
InChIKeyACPRMGJSKASSHQ-INIZCTEOSA-P
XLogP-2.68
TPSA70.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium with MolForge

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Related Compounds

[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639202
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7639443
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639277
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192177
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-methoxyanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192136
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639281
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639300
[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7192147
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639353
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (CID 7639176) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is CN(C)c1ccc([C@H](CNC(=O)C(=O)NCC[NH+](C)C)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The InChIKey is ACPRMGJSKASSHQ-INIZCTEOSA-P. The full InChI is InChI=1S/C18H31N5O2/c1-21(2)12-11-19-17(24)18(25)20-13-16(23(5)6)14-7-9-15(10-8-14)22(3)4/h7-10,16H,11-13H2,1-6H3,(H,19,24)(H,20,25)/p+2/t16-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium has a molecular weight of 351.50 g/mol, XLogP of -2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7639176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).