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

C19H20N4O5 — CID 70837406

IUPAC1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n(CCN1CCC3(CC1)OCCO3)n[n+]2[O-]
InChIInChI=1S/C19H20N4O5/c24-17-13-3-1-2-4-14(13)18(25)16-15(17)22(20-23(16)26)10-9-21-7-5-19(6-8-21)27-11-12-28-19/h1-4H,5-12H2
InChIKeyPIYGRLYRJAEQDH-UHFFFAOYSA-N
MW384.39 g/mol
LogP0.13
Rot. Bonds3

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

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione (PubChem CID 70837406) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione.

Molecular Properties

Compound Name1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione
PubChem CID70837406
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n(CCN1CCC3(CC1)OCCO3)n[n+]2[O-]
InChIInChI=1S/C19H20N4O5/c24-17-13-3-1-2-4-14(13)18(25)16-15(17)22(20-23(16)26)10-9-21-7-5-19(6-8-21)27-11-12-28-19/h1-4H,5-12H2
InChIKeyPIYGRLYRJAEQDH-UHFFFAOYSA-N
XLogP0.13
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione?
The IUPAC name of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione (CID 70837406) is 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione.
What is the SMILES notation for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione?
The canonical SMILES for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione is O=C1c2ccccc2C(=O)c2c1n(CCN1CCC3(CC1)OCCO3)n[n+]2[O-].
What is the InChIKey of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione?
The InChIKey is PIYGRLYRJAEQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c24-17-13-3-1-2-4-14(13)18(25)16-15(17)22(20-23(16)26)10-9-21-7-5-19(6-8-21)27-11-12-28-19/h1-4H,5-12H2.
What are the key properties of 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione?
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione has a molecular weight of 384.39 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl]-3-oxidobenzo[f]benzotriazol-3-ium-4,9-dione is sourced from PubChem (CID 70837406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).