3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C21H24N4O4 — CID 140906535

IUPAC3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCC1CCC2(CCCO2)CN1
InChIInChI=1S/C21H24N4O4/c26-19-15-6-1-2-7-16(15)20(27)18-17(19)23-25(28)24(18)11-3-5-14-8-10-21(13-22-14)9-4-12-29-21/h1-2,6-7,14,22H,3-5,8-13H2
InChIKeyQFOUZMHTIXBDHT-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.37
Rot. Bonds4

About 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 140906535) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID140906535
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCC1CCC2(CCCO2)CN1
InChIInChI=1S/C21H24N4O4/c26-19-15-6-1-2-7-16(15)20(27)18-17(19)23-25(28)24(18)11-3-5-14-8-10-21(13-22-14)9-4-12-29-21/h1-2,6-7,14,22H,3-5,8-13H2
InChIKeyQFOUZMHTIXBDHT-UHFFFAOYSA-N
XLogP1.37
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 140906535) is 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCC1CCC2(CCCO2)CN1.
What is the InChIKey of 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is QFOUZMHTIXBDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-19-15-6-1-2-7-16(15)20(27)18-17(19)23-25(28)24(18)11-3-5-14-8-10-21(13-22-14)9-4-12-29-21/h1-2,6-7,14,22H,3-5,8-13H2.
What are the key properties of 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 396.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 140906535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).