[6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium

C24H30N3O2+ — CID 136691218

IUPAC[6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium
SMILESCCN(CC)c1ccc2c(/C(C=O)=C/N(C)C)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C24H30N3O2/c1-7-27(8-2)19-10-12-21-23(14-19)29-22-13-18(26(5)6)9-11-20(22)24(21)17(16-28)15-25(3)4/h9-16H,7-8H2,1-6H3/q+1
InChIKeyLBUIAXCOPIQMIE-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.52
Rot. Bonds6

About [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium

[6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium (PubChem CID 136691218) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium
PubChem CID136691218
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name[6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium
SMILESCCN(CC)c1ccc2c(/C(C=O)=C/N(C)C)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C24H30N3O2/c1-7-27(8-2)19-10-12-21-23(14-19)29-22-13-18(26(5)6)9-11-20(22)24(21)17(16-28)15-25(3)4/h9-16H,7-8H2,1-6H3/q+1
InChIKeyLBUIAXCOPIQMIE-UHFFFAOYSA-N
XLogP3.52
TPSA39.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
CID 89232577
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium
CID 139325258
[6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium
CID 145185763
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 101126890
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium (CID 136691218) is [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium is CCN(CC)c1ccc2c(/C(C=O)=C/N(C)C)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium?
The InChIKey is LBUIAXCOPIQMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O2/c1-7-27(8-2)19-10-12-21-23(14-19)29-22-13-18(26(5)6)9-11-20(22)24(21)17(16-28)15-25(3)4/h9-16H,7-8H2,1-6H3/q+1.
What are the key properties of [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium?
[6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium has a molecular weight of 392.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 136691218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).