1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

C27H23BrN2O3 — CID 164609891

IUPAC1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCC(C)Cn1c[n+](CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C27H23N2O3.BrH/c1-17(2)14-28-16-29(15-23(30)20-12-11-18-7-3-4-8-19(18)13-20)25-24(28)26(31)21-9-5-6-10-22(21)27(25)32;/h3-13,16-17H,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyZQZACVCNSNMVIF-UHFFFAOYSA-M
MW503.40 g/mol
LogP1.25
Rot. Bonds5

About 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 164609891) has the molecular formula C27H23BrN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID164609891
Molecular FormulaC27H23BrN2O3
Molecular Weight503.40 g/mol
Exact Mass502.09
IUPAC Name1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCC(C)Cn1c[n+](CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C27H23N2O3.BrH/c1-17(2)14-28-16-29(15-23(30)20-12-11-18-7-3-4-8-19(18)13-20)25-24(28)26(31)21-9-5-6-10-22(21)27(25)32;/h3-13,16-17H,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyZQZACVCNSNMVIF-UHFFFAOYSA-M
XLogP1.25
TPSA60.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 164609891) is 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is CC(C)Cn1c[n+](CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is ZQZACVCNSNMVIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23N2O3.BrH/c1-17(2)14-28-16-29(15-23(30)20-12-11-18-7-3-4-8-19(18)13-20)25-24(28)26(31)21-9-5-6-10-22(21)27(25)32;/h3-13,16-17H,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 503.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 164609891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).