[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium

C32H35N4O+ — CID 155285787

IUPAC[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccnc(-c4cc(C)ccn4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C32H35N4O/c1-6-35(7-2)24-10-12-26-30(20-24)37-31-21-25(36(8-3)9-4)11-13-27(31)32(26)23-15-17-34-29(19-23)28-18-22(5)14-16-33-28/h10-21H,6-9H2,1-5H3/q+1
InChIKeyWKKNCLFTBMPLLB-UHFFFAOYSA-N
MW491.66 g/mol
LogP6.63
Rot. Bonds7

About [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 155285787) has the molecular formula C32H35N4O+ and a molecular weight of 491.66 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium
PubChem CID155285787
Molecular FormulaC32H35N4O+
Molecular Weight491.66 g/mol
Exact Mass491.28
IUPAC Name[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccnc(-c4cc(C)ccn4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C32H35N4O/c1-6-35(7-2)24-10-12-26-30(20-24)37-31-21-25(36(8-3)9-4)11-13-27(31)32(26)23-15-17-34-29(19-23)28-18-22(5)14-16-33-28/h10-21H,6-9H2,1-5H3/q+1
InChIKeyWKKNCLFTBMPLLB-UHFFFAOYSA-N
XLogP6.63
TPSA45.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium (CID 155285787) is [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccnc(-c4cc(C)ccn4)c3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is WKKNCLFTBMPLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N4O/c1-6-35(7-2)24-10-12-26-30(20-24)37-31-21-25(36(8-3)9-4)11-13-27(31)32(26)23-15-17-34-29(19-23)28-18-22(5)14-16-33-28/h10-21H,6-9H2,1-5H3/q+1.
What are the key properties of [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 491.66 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 155285787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).