2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C34H44N4O2 — CID 139052947

IUPAC2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCCCN1C(=O)c2c(N(C)C)cccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12
InChIInChI=1S/C34H44N4O2/c1-8-13-21-38-33(39)32-28(15-14-16-29(32)35(6)7)34(38)26-19-17-24(36(9-2)10-3)22-30(26)40-31-23-25(18-20-27(31)34)37(11-4)12-5/h14-20,22-23H,8-13,21H2,1-7H3
InChIKeyVXWUZLTXWPTJSB-UHFFFAOYSA-N
MW540.75 g/mol
LogP7.10
Rot. Bonds10

About 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 139052947) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID139052947
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCCCN1C(=O)c2c(N(C)C)cccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12
InChIInChI=1S/C34H44N4O2/c1-8-13-21-38-33(39)32-28(15-14-16-29(32)35(6)7)34(38)26-19-17-24(36(9-2)10-3)22-30(26)40-31-23-25(18-20-27(31)34)37(11-4)12-5/h14-20,22-23H,8-13,21H2,1-7H3
InChIKeyVXWUZLTXWPTJSB-UHFFFAOYSA-N
XLogP7.10
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740
2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 71813135
2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 147723557
2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 102193560
3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
CID 146670380
2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 162370927
4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide
CID 53386868
N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831
3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one
CID 146670379
3'-(diethylamino)-7-(octylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18781873
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394
2-(aminomethylamino)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 123213464

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 139052947) is 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCCCN1C(=O)c2c(N(C)C)cccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12.
What is the InChIKey of 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is VXWUZLTXWPTJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-8-13-21-38-33(39)32-28(15-14-16-29(32)35(6)7)34(38)26-19-17-24(36(9-2)10-3)22-30(26)40-31-23-25(18-20-27(31)34)37(11-4)12-5/h14-20,22-23H,8-13,21H2,1-7H3.
What are the key properties of 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 540.75 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 139052947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).