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

C15H16ClN6O2+ — CID 53240415

IUPAC(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
SMILESCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccccc21
InChIInChI=1S/C15H15ClN6O2/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)/p+1
InChIKeyZBFSWHXCTXRJOR-UHFFFAOYSA-O
MW347.79 g/mol
LogP0.97
Rot. Bonds3

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

(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate (PubChem CID 53240415) has the molecular formula C15H16ClN6O2+ and a molecular weight of 347.79 g/mol. Its IUPAC name is (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Name(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
PubChem CID53240415
Molecular FormulaC15H16ClN6O2+
Molecular Weight347.79 g/mol
Exact Mass347.10
IUPAC Name(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
SMILESCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccccc21
InChIInChI=1S/C15H15ClN6O2/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)/p+1
InChIKeyZBFSWHXCTXRJOR-UHFFFAOYSA-O
XLogP0.97
TPSA112.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.79
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate (CID 53240415) is (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate.
What is the SMILES notation for (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The canonical SMILES for (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate is Cn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccccc21.
What is the InChIKey of (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The InChIKey is ZBFSWHXCTXRJOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClN6O2/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)/p+1.
What are the key properties of (1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
(1,3-dimethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate has a molecular weight of 347.79 g/mol, XLogP of 0.97, 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 is sourced from PubChem (CID 53240415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).