3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

C34H36N5O2+ — CID 146168928

IUPAC3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1cccc[nH+]1
InChIInChI=1S/C34H35N5O2/c1-5-37(6-2)25-16-18-29-31(21-25)41-32-22-26(38(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(40)39(34)36-23-24-13-11-12-20-35-24/h9-23H,5-8H2,1-4H3/p+1/b36-23+
InChIKeyAPANOTMHLDBMQU-GOJREDGKSA-O
MW546.70 g/mol
LogP6.08
Rot. Bonds8

About 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 146168928) has the molecular formula C34H36N5O2+ and a molecular weight of 546.70 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID146168928
Molecular FormulaC34H36N5O2+
Molecular Weight546.70 g/mol
Exact Mass546.29
IUPAC Name3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1cccc[nH+]1
InChIInChI=1S/C34H35N5O2/c1-5-37(6-2)25-16-18-29-31(21-25)41-32-22-26(38(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(40)39(34)36-23-24-13-11-12-20-35-24/h9-23H,5-8H2,1-4H3/p+1/b36-23+
InChIKeyAPANOTMHLDBMQU-GOJREDGKSA-O
XLogP6.08
TPSA62.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[4-(N-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenyl]anilino)phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 177428421
3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
CID 177419626
2-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 172953338
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 154592093
(E)-3-[4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-N-methylanilino]prop-2-enenitrile
CID 178180590
3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177479558
3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
CID 136503971
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394
3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 102455431
N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (CID 146168928) is 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1cccc[nH+]1.
What is the InChIKey of 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is APANOTMHLDBMQU-GOJREDGKSA-O. The full InChI is InChI=1S/C34H35N5O2/c1-5-37(6-2)25-16-18-29-31(21-25)41-32-22-26(38(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(40)39(34)36-23-24-13-11-12-20-35-24/h9-23H,5-8H2,1-4H3/p+1/b36-23+.
What are the key properties of 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 546.70 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 146168928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).