1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione

C29H28N2O2+2 — CID 123137068

IUPAC1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione
SMILESCCCCCC[N+]1=C=[N+](CCc2ccc3ccccc3c2)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H28N2O2/c1-2-3-4-9-17-30-20-31(18-16-21-14-15-22-10-5-6-11-23(22)19-21)27-26(30)28(32)24-12-7-8-13-25(24)29(27)33/h5-8,10-15,19H,2-4,9,16-18H2,1H3/q+2
InChIKeyQHNAINWGUBUPRG-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.47
Rot. Bonds8

About 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione

1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione (PubChem CID 123137068) has the molecular formula C29H28N2O2+2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione.

Molecular Properties

Compound Name1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione
PubChem CID123137068
Molecular FormulaC29H28N2O2+2
Molecular Weight436.56 g/mol
Exact Mass436.21
IUPAC Name1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione
SMILESCCCCCC[N+]1=C=[N+](CCc2ccc3ccccc3c2)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H28N2O2/c1-2-3-4-9-17-30-20-31(18-16-21-14-15-22-10-5-6-11-23(22)19-21)27-26(30)28(32)24-12-7-8-13-25(24)29(27)33/h5-8,10-15,19H,2-4,9,16-18H2,1H3/q+2
InChIKeyQHNAINWGUBUPRG-UHFFFAOYSA-N
XLogP5.47
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

ethane;2-hexylnaphthalene
CID 142191207
1-decyl-3-(2-naphthalen-2-ylethyl)-2H-benzo[f]benzimidazole-4,9-dione
CID 123724544
2-octylanthracene
CID 23131226
2-octylanthracene-9,10-dione
CID 141254876
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
2-[(E)-dodec-5-enyl]naphthalene
CID 101304407
2-[(E)-henicos-13-enyl]naphthalene
CID 101307743
2-[(E)-docos-6-enyl]naphthalene
CID 101307769
2-[(E)-hexadec-3-enyl]naphthalene
CID 101307554
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039
2-pentylnaphthalene;prop-1-ene
CID 173098363

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione?
The IUPAC name of 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione (CID 123137068) is 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione.
What is the SMILES notation for 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione?
The canonical SMILES for 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione is CCCCCC[N+]1=C=[N+](CCc2ccc3ccccc3c2)C2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione?
The InChIKey is QHNAINWGUBUPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-2-3-4-9-17-30-20-31(18-16-21-14-15-22-10-5-6-11-23(22)19-21)27-26(30)28(32)24-12-7-8-13-25(24)29(27)33/h5-8,10-15,19H,2-4,9,16-18H2,1H3/q+2.
What are the key properties of 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione?
1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione has a molecular weight of 436.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(2-naphthalen-2-ylethyl)benzo[f]benzimidazole-1,3-diium-4,9-dione is sourced from PubChem (CID 123137068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).