3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole

C14H17N4O2+ — CID 160983131

IUPAC3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc(C[n+]2c[nH]c3cc(C)c(C)cc32)no1
InChIInChI=1S/C14H16N4O2/c1-9-4-11-12(5-10(9)2)18(8-15-11)6-13-16-14(7-19-3)20-17-13/h4-5,8H,6-7H2,1-3H3/p+1
InChIKeySZTUAPRDCPGLBH-UHFFFAOYSA-O
MW273.32 g/mol
LogP1.65
Rot. Bonds4

About 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole

3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 160983131) has the molecular formula C14H17N4O2+ and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID160983131
Molecular FormulaC14H17N4O2+
Molecular Weight273.32 g/mol
Exact Mass273.13
IUPAC Name3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc(C[n+]2c[nH]c3cc(C)c(C)cc32)no1
InChIInChI=1S/C14H16N4O2/c1-9-4-11-12(5-10(9)2)18(8-15-11)6-13-16-14(7-19-3)20-17-13/h4-5,8H,6-7H2,1-3H3/p+1
InChIKeySZTUAPRDCPGLBH-UHFFFAOYSA-O
XLogP1.65
TPSA67.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole (CID 160983131) is 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole is COCc1nc(C[n+]2c[nH]c3cc(C)c(C)cc32)no1.
What is the InChIKey of 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is SZTUAPRDCPGLBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N4O2/c1-9-4-11-12(5-10(9)2)18(8-15-11)6-13-16-14(7-19-3)20-17-13/h4-5,8H,6-7H2,1-3H3/p+1.
What are the key properties of 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole?
3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 273.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)methyl]-5-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 160983131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).