3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

C18H21BrN2O2 — CID 155514000

IUPAC3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C18H21N2O2.BrH/c1-4-6-11-20-12(3)19(5-2)15-16(20)18(22)14-10-8-7-9-13(14)17(15)21;/h7-10H,4-6,11H2,1-3H3;1H/q+1;/p-1
InChIKeyVDTOBYJWFSPGMV-UHFFFAOYSA-M
MW377.28 g/mol
LogP-0.32
Rot. Bonds4

About 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 155514000) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID155514000
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C18H21N2O2.BrH/c1-4-6-11-20-12(3)19(5-2)15-16(20)18(22)14-10-8-7-9-13(14)17(15)21;/h7-10H,4-6,11H2,1-3H3;1H/q+1;/p-1
InChIKeyVDTOBYJWFSPGMV-UHFFFAOYSA-M
XLogP-0.32
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 155514000) is 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is CCCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is VDTOBYJWFSPGMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2O2.BrH/c1-4-6-11-20-12(3)19(5-2)15-16(20)18(22)14-10-8-7-9-13(14)17(15)21;/h7-10H,4-6,11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 377.28 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 155514000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).