(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide

C15H16ClIN6O2 — CID 53240414

IUPAC(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
SMILESCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C15H15ClN6O2.HI/c1-21-8-5-3-4-6-9(8)22(2)10(21)7-24-15(23)11-13(17)20-14(18)12(16)19-11;/h3-6H,7H2,1-2H3,(H3-,17,18,20,23);1H
InChIKeyOIZTUAJZOQTZLC-UHFFFAOYSA-N
MW474.69 g/mol
LogP-2.03
Rot. Bonds3

About (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide

(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide (PubChem CID 53240414) has the molecular formula C15H16ClIN6O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide.

Molecular Properties

Compound Name(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
PubChem CID53240414
Molecular FormulaC15H16ClIN6O2
Molecular Weight474.69 g/mol
Exact Mass474.01
IUPAC Name(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
SMILESCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C15H15ClN6O2.HI/c1-21-8-5-3-4-6-9(8)22(2)10(21)7-24-15(23)11-13(17)20-14(18)12(16)19-11;/h3-6H,7H2,1-2H3,(H3-,17,18,20,23);1H
InChIKeyOIZTUAJZOQTZLC-UHFFFAOYSA-N
XLogP-2.03
TPSA112.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The IUPAC name of (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide (CID 53240414) is (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide.
What is the SMILES notation for (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The canonical SMILES for (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide is Cn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccccc21.[I-].
What is the InChIKey of (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The InChIKey is OIZTUAJZOQTZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O2.HI/c1-21-8-5-3-4-6-9(8)22(2)10(21)7-24-15(23)11-13(17)20-14(18)12(16)19-11;/h3-6H,7H2,1-2H3,(H3-,17,18,20,23);1H.
What are the key properties of (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide has a molecular weight of 474.69 g/mol, XLogP of -2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide is sourced from PubChem (CID 53240414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).