[10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium

C34H47N2O3+ — CID 123138139

IUPAC[10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2cc3c(=O)oc4cc(=[N+](C)C)ccc4c3oc2c1
InChIInChI=1S/C34H47N2O3/c1-5-7-9-11-13-15-21-36(22-16-14-12-10-8-6-2)28-18-17-26-23-30-33(38-31(26)25-28)29-20-19-27(35(3)4)24-32(29)39-34(30)37/h17-20,23-25H,5-16,21-22H2,1-4H3/q+1
InChIKeyYJRFJQWIUMRKOK-UHFFFAOYSA-N
MW531.76 g/mol
LogP8.25
Rot. Bonds15

About [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium

[10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium (PubChem CID 123138139) has the molecular formula C34H47N2O3+ and a molecular weight of 531.76 g/mol. Its IUPAC name is [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium
PubChem CID123138139
Molecular FormulaC34H47N2O3+
Molecular Weight531.76 g/mol
Exact Mass531.36
IUPAC Name[10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2cc3c(=O)oc4cc(=[N+](C)C)ccc4c3oc2c1
InChIInChI=1S/C34H47N2O3/c1-5-7-9-11-13-15-21-36(22-16-14-12-10-8-6-2)28-18-17-26-23-30-33(38-31(26)25-28)29-20-19-27(35(3)4)24-32(29)39-34(30)37/h17-20,23-25H,5-16,21-22H2,1-4H3/q+1
InChIKeyYJRFJQWIUMRKOK-UHFFFAOYSA-N
XLogP8.25
TPSA49.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium (CID 123138139) is [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium is CCCCCCCCN(CCCCCCCC)c1ccc2cc3c(=O)oc4cc(=[N+](C)C)ccc4c3oc2c1.
What is the InChIKey of [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium?
The InChIKey is YJRFJQWIUMRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N2O3/c1-5-7-9-11-13-15-21-36(22-16-14-12-10-8-6-2)28-18-17-26-23-30-33(38-31(26)25-28)29-20-19-27(35(3)4)24-32(29)39-34(30)37/h17-20,23-25H,5-16,21-22H2,1-4H3/q+1.
What are the key properties of [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium?
[10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium has a molecular weight of 531.76 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 123138139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).