[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium

C22H29N2O+ — CID 86051814

IUPAC[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(C)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C22H29N2O/c1-6-23(7-2)17-10-12-19-16(5)20-13-11-18(24(8-3)9-4)15-22(20)25-21(19)14-17/h10-15H,6-9H2,1-5H3/q+1
InChIKeyWDPBKWURTHZNAZ-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.50
Rot. Bonds5

About [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium (PubChem CID 86051814) has the molecular formula C22H29N2O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
PubChem CID86051814
Molecular FormulaC22H29N2O+
Molecular Weight337.49 g/mol
Exact Mass337.23
IUPAC Name[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(C)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C22H29N2O/c1-6-23(7-2)17-10-12-19-16(5)20-13-11-18(24(8-3)9-4)15-22(20)25-21(19)14-17/h10-15H,6-9H2,1-5H3/q+1
InChIKeyWDPBKWURTHZNAZ-UHFFFAOYSA-N
XLogP4.50
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium (CID 86051814) is [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(C)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium?
The InChIKey is WDPBKWURTHZNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O/c1-6-23(7-2)17-10-12-19-16(5)20-13-11-18(24(8-3)9-4)15-22(20)25-21(19)14-17/h10-15H,6-9H2,1-5H3/q+1.
What are the key properties of [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium has a molecular weight of 337.49 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 86051814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).