(2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde

C30H32N4O3 — CID 50901681

IUPAC(2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/C=O
InChIInChI=1S/C30H32N4O3/c1-5-32(6-2)21-13-15-25-27(19-21)37-28-20-22(33(7-3)8-4)14-16-26(28)30(25)24-12-10-9-11-23(24)29(36)34(30)31-17-18-35/h9-20H,5-8H2,1-4H3/b31-17+
InChIKeyGYKCBBWMLYGUIT-KBVAKVRCSA-N
MW496.61 g/mol
LogP5.42
Rot. Bonds8

About (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde

(2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde (PubChem CID 50901681) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde.

Molecular Properties

Compound Name(2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
PubChem CID50901681
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name(2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/C=O
InChIInChI=1S/C30H32N4O3/c1-5-32(6-2)21-13-15-25-27(19-21)37-28-20-22(33(7-3)8-4)14-16-26(28)30(25)24-12-10-9-11-23(24)29(36)34(30)31-17-18-35/h9-20H,5-8H2,1-4H3/b31-17+
InChIKeyGYKCBBWMLYGUIT-KBVAKVRCSA-N
XLogP5.42
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3',6'-Bis(diethylamino)-2-phenylspiro(isoindole-3,9'-xanthene)-1-one
CID 96464
N-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
CID 168272688
Rhodamine B Hydrazide
CID 4205033
Spiro[1H-isoindole-1,9'-[9H]xanthen]-3(2H)-one, 3',6'-bis(diethylamino)-2-(4-nitrophenyl)-
CID 120150
[6-(Diethylamino)-9-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 178303524
2-(2-Aminoethyl)-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindoline-1,9'-xanthene]-3-one
CID 11134250
3',6'-Bis(diethylamino)-2-propylspiro[isoindoline-1,9'-xanthen]-3-one
CID 58338874
N-hydroxy Rhodamine B amide
CID 58502767
2-(2-Aminoethyl)-3',6'-bis(diethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
CID 71306606
2-[3',6'-Bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
CID 75577215
(2E)-2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
CID 89593489
2-[3',6'-Bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
CID 90717763

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde?
The IUPAC name of (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde (CID 50901681) is (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde.
What is the SMILES notation for (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde?
The canonical SMILES for (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/C=O.
What is the InChIKey of (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde?
The InChIKey is GYKCBBWMLYGUIT-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-5-32(6-2)21-13-15-25-27(19-21)37-28-20-22(33(7-3)8-4)14-16-26(28)30(25)24-12-10-9-11-23(24)29(36)34(30)31-17-18-35/h9-20H,5-8H2,1-4H3/b31-17+.
What are the key properties of (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde?
(2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde has a molecular weight of 496.61 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde is sourced from PubChem (CID 50901681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).