1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

C22H29BrN2O2 — CID 155513222

IUPAC1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCCCCCn1c2c([n+](CC(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C22H29N2O2.BrH/c1-5-6-7-10-13-23-16(4)24(14-15(2)3)20-19(23)21(25)17-11-8-9-12-18(17)22(20)26;/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyFYZZHXZTOWBTKG-UHFFFAOYSA-M
MW433.39 g/mol
LogP1.10
Rot. Bonds7

About 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 155513222) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID155513222
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCCCCCn1c2c([n+](CC(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C22H29N2O2.BrH/c1-5-6-7-10-13-23-16(4)24(14-15(2)3)20-19(23)21(25)17-11-8-9-12-18(17)22(20)26;/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyFYZZHXZTOWBTKG-UHFFFAOYSA-M
XLogP1.10
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 155513222) is 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is CCCCCCn1c2c([n+](CC(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is FYZZHXZTOWBTKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29N2O2.BrH/c1-5-6-7-10-13-23-16(4)24(14-15(2)3)20-19(23)21(25)17-11-8-9-12-18(17)22(20)26;/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 433.39 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 155513222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).