3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium

C20H19N4O+ — CID 59814073

IUPAC3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium
SMILESCN1c2ccccc2NC1c1ccc(-c2[nH]c3ccccc3[n+]2C)o1
InChIInChI=1S/C20H18N4O/c1-23-15-9-5-3-7-13(15)21-19(23)17-11-12-18(25-17)20-22-14-8-4-6-10-16(14)24(20)2/h3-12,19,21H,1-2H3/p+1
InChIKeyQQUGEIAPISSXGQ-UHFFFAOYSA-O
MW331.40 g/mol
LogP3.81
Rot. Bonds2

About 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium

3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium (PubChem CID 59814073) has the molecular formula C20H19N4O+ and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium
PubChem CID59814073
Molecular FormulaC20H19N4O+
Molecular Weight331.40 g/mol
Exact Mass331.16
IUPAC Name3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium
SMILESCN1c2ccccc2NC1c1ccc(-c2[nH]c3ccccc3[n+]2C)o1
InChIInChI=1S/C20H18N4O/c1-23-15-9-5-3-7-13(15)21-19(23)17-11-12-18(25-17)20-22-14-8-4-6-10-16(14)24(20)2/h3-12,19,21H,1-2H3/p+1
InChIKeyQQUGEIAPISSXGQ-UHFFFAOYSA-O
XLogP3.81
TPSA48.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-dimethyl-1,2-dihydrobenzimidazole
CID 134369206
(2R)-3-methyl-2-(5-methylfuran-2-yl)-1,2-dihydroquinazolin-4-one
CID 51466277
2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
CID 4747151
3-methyl-2-propan-2-yl-1,2-dihydrobenzimidazole
CID 130205094
2-[5-(3-chlorophenyl)furan-2-yl]-3-oxido-1,2-dihydroquinazolin-4-one
CID 4744926
(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole
CID 123501271
4-methyl-2-phenyl-9,9a-dihydro-3aH-[1,3]thiazolo[5,4-b]quinoxaline
CID 13257556
3-ethyl-2-[5-(4-fluorophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 51114892
3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 4919242
2-(furan-2-yl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 47117581
(NZ)-N-[(1R,2R,11S,12S)-3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-ylidene]hydroxylamine
CID 23266598
3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(17),4,6,8,11,13,15,18,20,22,24,27-dodecaene
CID 90432942

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium?
The IUPAC name of 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium (CID 59814073) is 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium?
The canonical SMILES for 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium is CN1c2ccccc2NC1c1ccc(-c2[nH]c3ccccc3[n+]2C)o1.
What is the InChIKey of 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium?
The InChIKey is QQUGEIAPISSXGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N4O/c1-23-15-9-5-3-7-13(15)21-19(23)17-11-12-18(25-17)20-22-14-8-4-6-10-16(14)24(20)2/h3-12,19,21H,1-2H3/p+1.
What are the key properties of 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium?
3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium has a molecular weight of 331.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 59814073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).