6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide

C24H22N2O4 — CID 126580660

IUPAC6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
SMILESCN(C)c1ccc2c(c1)Oc1cc([N+](C)(C)[O-])ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C24H22N2O4/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3,4)28)10-12-20(22)24(19)18-8-6-5-7-17(18)23(27)30-24/h5-14H,1-4H3
InChIKeyWQPJYUNHNNCUSB-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.39
Rot. Bonds2

About 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide

6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide (PubChem CID 126580660) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide.

Molecular Properties

Compound Name6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
PubChem CID126580660
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
SMILESCN(C)c1ccc2c(c1)Oc1cc([N+](C)(C)[O-])ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C24H22N2O4/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3,4)28)10-12-20(22)24(19)18-8-6-5-7-17(18)23(27)30-24/h5-14H,1-4H3
InChIKeyWQPJYUNHNNCUSB-UHFFFAOYSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.39
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 134168396
3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 101140245
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 126730967
3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 144895177
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807
3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870788
3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2840289

Frequently Asked Questions

What is the IUPAC name of 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide?
The IUPAC name of 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide (CID 126580660) is 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide.
What is the SMILES notation for 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide?
The canonical SMILES for 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide is CN(C)c1ccc2c(c1)Oc1cc([N+](C)(C)[O-])ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide?
The InChIKey is WQPJYUNHNNCUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3,4)28)10-12-20(22)24(19)18-8-6-5-7-17(18)23(27)30-24/h5-14H,1-4H3.
What are the key properties of 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide?
6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide has a molecular weight of 402.45 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide is sourced from PubChem (CID 126580660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).