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

C20H25N2O2+ — CID 155528283

IUPAC1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCCCCn1c2c([n+](CC(C)C)c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H25N2O2/c1-5-6-11-21-14(4)22(12-13(2)3)18-17(21)19(23)15-9-7-8-10-16(15)20(18)24/h7-10,13H,5-6,11-12H2,1-4H3/q+1
InChIKeyRXFVYIBRTVBHPE-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.32
Rot. Bonds5

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

1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 155528283) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID155528283
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCCCCn1c2c([n+](CC(C)C)c1C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H25N2O2/c1-5-6-11-21-14(4)22(12-13(2)3)18-17(21)19(23)15-9-7-8-10-16(15)20(18)24/h7-10,13H,5-6,11-12H2,1-4H3/q+1
InChIKeyRXFVYIBRTVBHPE-UHFFFAOYSA-N
XLogP3.32
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.32
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 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The IUPAC name of 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione (CID 155528283) is 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione is CCCCn1c2c([n+](CC(C)C)c1C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is RXFVYIBRTVBHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O2/c1-5-6-11-21-14(4)22(12-13(2)3)18-17(21)19(23)15-9-7-8-10-16(15)20(18)24/h7-10,13H,5-6,11-12H2,1-4H3/q+1.
What are the key properties of 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione?
1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 325.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione is sourced from PubChem (CID 155528283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).