6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene

C20H22N3O3+ — CID 153398749

IUPAC6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
SMILESCCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2CC
InChIInChI=1S/C20H22N3O3/c1-3-22-5-7-24-19-9-13-17(11-15(19)22)26-18-12-16-20(10-14(18)21-13)25-8-6-23(16)4-2/h9-12H,3-8H2,1-2H3/q+1
InChIKeyAHVLQJWFEAPYNA-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.87
Rot. Bonds2

About 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene

6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene (PubChem CID 153398749) has the molecular formula C20H22N3O3+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene.

Molecular Properties

Compound Name6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
PubChem CID153398749
Molecular FormulaC20H22N3O3+
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
SMILESCCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2CC
InChIInChI=1S/C20H22N3O3/c1-3-22-5-7-24-19-9-13-17(11-15(19)22)26-18-12-16-20(10-14(18)21-13)25-8-6-23(16)4-2/h9-12H,3-8H2,1-2H3/q+1
InChIKeyAHVLQJWFEAPYNA-UHFFFAOYSA-N
XLogP1.87
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The IUPAC name of 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene (CID 153398749) is 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene.
What is the SMILES notation for 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The canonical SMILES for 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene is CCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2CC.
What is the InChIKey of 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The InChIKey is AHVLQJWFEAPYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O3/c1-3-22-5-7-24-19-9-13-17(11-15(19)22)26-18-12-16-20(10-14(18)21-13)25-8-6-23(16)4-2/h9-12H,3-8H2,1-2H3/q+1.
What are the key properties of 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene has a molecular weight of 352.41 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-diethyl-2,9,17-trioxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene is sourced from PubChem (CID 153398749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).