2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

C18H21BrN2O2 — CID 155531698

IUPAC2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCc1n(C(C)C)c2c([n+]1C(C)C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C18H21N2O2.BrH/c1-10(2)19-12(5)20(11(3)4)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22;/h6-11H,1-5H3;1H/q+1;/p-1
InChIKeyFDUHDJLIPKZDHS-UHFFFAOYSA-M
MW377.28 g/mol
LogP0.03
Rot. Bonds2

About 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 155531698) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID155531698
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCc1n(C(C)C)c2c([n+]1C(C)C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C18H21N2O2.BrH/c1-10(2)19-12(5)20(11(3)4)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22;/h6-11H,1-5H3;1H/q+1;/p-1
InChIKeyFDUHDJLIPKZDHS-UHFFFAOYSA-M
XLogP0.03
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 50.03
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 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 155531698) is 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is Cc1n(C(C)C)c2c([n+]1C(C)C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is FDUHDJLIPKZDHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2O2.BrH/c1-10(2)19-12(5)20(11(3)4)16-15(19)17(21)13-8-6-7-9-14(13)18(16)22;/h6-11H,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 377.28 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 155531698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).