1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium

C26H21N2O+ — CID 176787861

IUPAC1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(C)c3ccccc3[n+]1C)oc1cc3ccccc3cc12
InChIInChI=1S/C26H21N2O/c1-16-12-20-21-13-17-8-4-5-9-18(17)14-24(21)29-25(20)15-19(16)26-27(2)22-10-6-7-11-23(22)28(26)3/h4-15H,1-3H3/q+1
InChIKeyCEUJJMVQABOCNG-UHFFFAOYSA-N
MW377.47 g/mol
LogP6.03
Rot. Bonds1

About 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium

1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium (PubChem CID 176787861) has the molecular formula C26H21N2O+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium
PubChem CID176787861
Molecular FormulaC26H21N2O+
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Name1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(C)c3ccccc3[n+]1C)oc1cc3ccccc3cc12
InChIInChI=1S/C26H21N2O/c1-16-12-20-21-13-17-8-4-5-9-18(17)14-24(21)29-25(20)15-19(16)26-27(2)22-10-6-7-11-23(22)28(26)3/h4-15H,1-3H3/q+1
InChIKeyCEUJJMVQABOCNG-UHFFFAOYSA-N
XLogP6.03
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile
CID 176787802
2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787901
[4-[4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-3-methylphenyl]-3,5-dimethylphenyl]-trimethylsilane
CID 176787499
6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile
CID 176787538
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
CID 102032328
11,14-dimethyl-22-oxa-4-aza-11-azonianonacyclo[19.15.0.03,19.04,12.05,10.013,18.023,36.025,34.028,33]hexatriaconta-1,3(19),5,7,9,11,13,15,17,20,23(36),24,26,28,30,32,34-heptadecaene
CID 176753007
2-methyl-3-(6-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)isoquinolin-2-ium
CID 176787840
2-(2,5-dimethylphenyl)-1,3,5-trimethylbenzimidazol-1-ium
CID 158178011
1,3-dimethyl-2-(3-methylthiophen-2-yl)benzimidazol-3-ium iodide
CID 10666827
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium?
The IUPAC name of 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium (CID 176787861) is 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium.
What is the SMILES notation for 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium?
The canonical SMILES for 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium is Cc1cc2c(cc1-c1n(C)c3ccccc3[n+]1C)oc1cc3ccccc3cc12.
What is the InChIKey of 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium?
The InChIKey is CEUJJMVQABOCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2O/c1-16-12-20-21-13-17-8-4-5-9-18(17)14-24(21)29-25(20)15-19(16)26-27(2)22-10-6-7-11-23(22)28(26)3/h4-15H,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium?
1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium has a molecular weight of 377.47 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium is sourced from PubChem (CID 176787861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).