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

C27H23N2O3+ — CID 164609892

IUPAC1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCC(C)Cn1c[n+](CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H23N2O3/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/q+1
InChIKeyLJHVCNZKWZCLQP-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.24
Rot. Bonds5

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

1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 164609892) has the molecular formula C27H23N2O3+ and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID164609892
Molecular FormulaC27H23N2O3+
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC Name1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCC(C)Cn1c[n+](CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H23N2O3/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/q+1
InChIKeyLJHVCNZKWZCLQP-UHFFFAOYSA-N
XLogP4.24
TPSA60.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.24
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'}

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

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Related Compounds

3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 164614951
3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 164624569
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
1-naphthalen-2-yl-2-propan-2-yloxyethanone
CID 79567011
3-hydroxy-1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 45259080
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
3-(aminomethyl)-5-methyl-1-naphthalen-2-ylhexan-1-one
CID 116576897
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239

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?
The IUPAC name of 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione (CID 164609892) is 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione is CC(C)Cn1c[n+](CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is LJHVCNZKWZCLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O3/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/q+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?
1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 423.49 g/mol, XLogP of 4.24, 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 is sourced from PubChem (CID 164609892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).