3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

C18H28N6O4Se2 — CID 53251114

IUPAC3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(Cc1cnc([Se][Se]c2ncc(CC(C(=O)[O-])[N+](C)(C)C)[nH]2)[nH]1)C(=O)[O-]
InChIInChI=1S/C18H28N6O4Se2/c1-23(2,3)13(15(25)26)7-11-9-19-17(21-11)29-30-18-20-10-12(22-18)8-14(16(27)28)24(4,5)6/h9-10,13-14H,7-8H2,1-6H3,(H2-2,19,20,21,22,25,26,27,28)
InChIKeyFNUAVQKXQUUYIJ-UHFFFAOYSA-N
MW550.38 g/mol
LogP-4.86
Rot. Bonds11

About 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate (PubChem CID 53251114) has the molecular formula C18H28N6O4Se2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
PubChem CID53251114
Molecular FormulaC18H28N6O4Se2
Molecular Weight550.38 g/mol
Exact Mass552.05
IUPAC Name3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(Cc1cnc([Se][Se]c2ncc(CC(C(=O)[O-])[N+](C)(C)C)[nH]2)[nH]1)C(=O)[O-]
InChIInChI=1S/C18H28N6O4Se2/c1-23(2,3)13(15(25)26)7-11-9-19-17(21-11)29-30-18-20-10-12(22-18)8-14(16(27)28)24(4,5)6/h9-10,13-14H,7-8H2,1-6H3,(H2-2,19,20,21,22,25,26,27,28)
InChIKeyFNUAVQKXQUUYIJ-UHFFFAOYSA-N
XLogP-4.86
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 5-4.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The IUPAC name of 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate (CID 53251114) is 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)C(Cc1cnc([Se][Se]c2ncc(CC(C(=O)[O-])[N+](C)(C)C)[nH]2)[nH]1)C(=O)[O-].
What is the InChIKey of 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The InChIKey is FNUAVQKXQUUYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4Se2/c1-23(2,3)13(15(25)26)7-11-9-19-17(21-11)29-30-18-20-10-12(22-18)8-14(16(27)28)24(4,5)6/h9-10,13-14H,7-8H2,1-6H3,(H2-2,19,20,21,22,25,26,27,28).
What are the key properties of 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate has a molecular weight of 550.38 g/mol, XLogP of -4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 53251114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).