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

C18H19ClN7O2+ — CID 53257900

IUPAC(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
SMILESCCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C#N)cc21
InChIInChI=1S/C18H18ClN7O2/c1-3-25-11-6-5-10(8-20)7-12(11)26(4-2)13(25)9-28-18(27)14-16(21)24-17(22)15(19)23-14/h5-7H,3-4,9H2,1-2H3,(H3-,21,22,24,27)/p+1
InChIKeyDVOITTUPEATDPM-UHFFFAOYSA-O
MW400.85 g/mol
LogP1.81
Rot. Bonds5

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

(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate (PubChem CID 53257900) has the molecular formula C18H19ClN7O2+ and a molecular weight of 400.85 g/mol. Its IUPAC name is (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Name(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
PubChem CID53257900
Molecular FormulaC18H19ClN7O2+
Molecular Weight400.85 g/mol
Exact Mass400.13
IUPAC Name(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
SMILESCCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C#N)cc21
InChIInChI=1S/C18H18ClN7O2/c1-3-25-11-6-5-10(8-20)7-12(11)26(4-2)13(25)9-28-18(27)14-16(21)24-17(22)15(19)23-14/h5-7H,3-4,9H2,1-2H3,(H3-,21,22,24,27)/p+1
InChIKeyDVOITTUPEATDPM-UHFFFAOYSA-O
XLogP1.81
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The IUPAC name of (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate (CID 53257900) is (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate.
What is the SMILES notation for (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The canonical SMILES for (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate is CCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C#N)cc21.
What is the InChIKey of (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The InChIKey is DVOITTUPEATDPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN7O2/c1-3-25-11-6-5-10(8-20)7-12(11)26(4-2)13(25)9-28-18(27)14-16(21)24-17(22)15(19)23-14/h5-7H,3-4,9H2,1-2H3,(H3-,21,22,24,27)/p+1.
What are the key properties of (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
(5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate has a molecular weight of 400.85 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1,3-diethylbenzimidazol-1-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate is sourced from PubChem (CID 53257900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).