1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one

C21H24NO2+ — CID 8583520

IUPAC1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CCCCCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H23NO2/c23-20-14-17(15-22-12-6-2-1-3-7-13-22)21-18-9-5-4-8-16(18)10-11-19(21)24-20/h4-5,8-11,14H,1-3,6-7,12-13,15H2/p+1
InChIKeyLJEGUFFJDKPSER-UHFFFAOYSA-O
MW322.43 g/mol
LogP3.30
Rot. Bonds2

About 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one

1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one (PubChem CID 8583520) has the molecular formula C21H24NO2+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
PubChem CID8583520
Molecular FormulaC21H24NO2+
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(C[NH+]2CCCCCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H23NO2/c23-20-14-17(15-22-12-6-2-1-3-7-13-22)21-18-9-5-4-8-16(18)10-11-19(21)24-20/h4-5,8-11,14H,1-3,6-7,12-13,15H2/p+1
InChIKeyLJEGUFFJDKPSER-UHFFFAOYSA-O
XLogP3.30
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one?
The IUPAC name of 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one (CID 8583520) is 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one.
What is the SMILES notation for 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one?
The canonical SMILES for 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one is O=c1cc(C[NH+]2CCCCCCC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one?
The InChIKey is LJEGUFFJDKPSER-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO2/c23-20-14-17(15-22-12-6-2-1-3-7-13-22)21-18-9-5-4-8-16(18)10-11-19(21)24-20/h4-5,8-11,14H,1-3,6-7,12-13,15H2/p+1.
What are the key properties of 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one?
1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one has a molecular weight of 322.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one is sourced from PubChem (CID 8583520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).