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

C15H15Cl2IN6O2 — CID 53257671

IUPAC(5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
SMILESCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(Cl)cc21.[I-]
InChIInChI=1S/C15H14Cl2N6O2.HI/c1-22-8-4-3-7(16)5-9(8)23(2)10(22)6-25-15(24)11-13(18)21-14(19)12(17)20-11;/h3-5H,6H2,1-2H3,(H3-,18,19,21,24);1H
InChIKeyHUQGOGZJCYKRKT-UHFFFAOYSA-N
MW509.14 g/mol
LogP-1.38
Rot. Bonds3

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

(5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide (PubChem CID 53257671) has the molecular formula C15H15Cl2IN6O2 and a molecular weight of 509.14 g/mol. Its IUPAC name is (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide.

Molecular Properties

Compound Name(5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
PubChem CID53257671
Molecular FormulaC15H15Cl2IN6O2
Molecular Weight509.14 g/mol
Exact Mass507.97
IUPAC Name(5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
SMILESCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(Cl)cc21.[I-]
InChIInChI=1S/C15H14Cl2N6O2.HI/c1-22-8-4-3-7(16)5-9(8)23(2)10(22)6-25-15(24)11-13(18)21-14(19)12(17)20-11;/h3-5H,6H2,1-2H3,(H3-,18,19,21,24);1H
InChIKeyHUQGOGZJCYKRKT-UHFFFAOYSA-N
XLogP-1.38
TPSA112.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.14
LogP ≤ 5-1.38
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 (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The IUPAC name of (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide (CID 53257671) is (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide.
What is the SMILES notation for (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The canonical SMILES for (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide is Cn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(Cl)cc21.[I-].
What is the InChIKey of (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
The InChIKey is HUQGOGZJCYKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6O2.HI/c1-22-8-4-3-7(16)5-9(8)23(2)10(22)6-25-15(24)11-13(18)21-14(19)12(17)20-11;/h3-5H,6H2,1-2H3,(H3-,18,19,21,24);1H.
What are the key properties of (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?
(5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide has a molecular weight of 509.14 g/mol, XLogP of -1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-dimethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide is sourced from PubChem (CID 53257671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).