(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate

C19H20ClF3N6O4 — CID 53257783

IUPAC(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate
SMILESCCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H19ClN6O2.C2HF3O2/c1-3-23-10-7-5-6-8-11(10)24(4-2)12(23)9-26-17(25)13-15(19)22-16(20)14(18)21-13;3-2(4,5)1(6)7/h5-8H,3-4,9H2,1-2H3,(H3-,19,20,22,25);(H,6,7)
InChIKeyQCPWJFJFYBVFTH-UHFFFAOYSA-N
MW488.85 g/mol
LogP1.23
Rot. Bonds5

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

(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 53257783) has the molecular formula C19H20ClF3N6O4 and a molecular weight of 488.85 g/mol. Its IUPAC name is (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID53257783
Molecular FormulaC19H20ClF3N6O4
Molecular Weight488.85 g/mol
Exact Mass488.12
IUPAC Name(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate
SMILESCCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H19ClN6O2.C2HF3O2/c1-3-23-10-7-5-6-8-11(10)24(4-2)12(23)9-26-17(25)13-15(19)22-16(20)14(18)21-13;3-2(4,5)1(6)7/h5-8H,3-4,9H2,1-2H3,(H3-,19,20,22,25);(H,6,7)
InChIKeyQCPWJFJFYBVFTH-UHFFFAOYSA-N
XLogP1.23
TPSA153.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate (CID 53257783) is (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate is CCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is QCPWJFJFYBVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2.C2HF3O2/c1-3-23-10-7-5-6-8-11(10)24(4-2)12(23)9-26-17(25)13-15(19)22-16(20)14(18)21-13;3-2(4,5)1(6)7/h5-8H,3-4,9H2,1-2H3,(H3-,19,20,22,25);(H,6,7).
What are the key properties of (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate?
(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 488.85 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 53257783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).