17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene

C20H22N3O2+ — CID 11516255

IUPAC17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2C
InChIInChI=1S/C20H22N3O2/c1-3-23-6-4-5-13-9-14-18(11-16(13)23)25-19-12-17-20(10-15(19)21-14)24-8-7-22(17)2/h9-12H,3-8H2,1-2H3/q+1
InChIKeyMUSLDYGBSCXODO-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.03
Rot. Bonds1

About 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene

17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene (PubChem CID 11516255) has the molecular formula C20H22N3O2+ and a molecular weight of 336.42 g/mol. Its IUPAC name is 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene.

Molecular Properties

Compound Name17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene
PubChem CID11516255
Molecular FormulaC20H22N3O2+
Molecular Weight336.42 g/mol
Exact Mass336.17
IUPAC Name17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2C
InChIInChI=1S/C20H22N3O2/c1-3-23-6-4-5-13-9-14-18(11-16(13)23)25-19-12-17-20(10-15(19)21-14)24-8-7-22(17)2/h9-12H,3-8H2,1-2H3/q+1
InChIKeyMUSLDYGBSCXODO-UHFFFAOYSA-N
XLogP2.03
TPSA37.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene?
The IUPAC name of 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene (CID 11516255) is 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene.
What is the SMILES notation for 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene?
The canonical SMILES for 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene is CCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)OCC[N+]=2C.
What is the InChIKey of 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene?
The InChIKey is MUSLDYGBSCXODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O2/c1-3-23-6-4-5-13-9-14-18(11-16(13)23)25-19-12-17-20(10-15(19)21-14)24-8-7-22(17)2/h9-12H,3-8H2,1-2H3/q+1.
What are the key properties of 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene?
17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene has a molecular weight of 336.42 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-9-methyl-6,13-dioxa-2,17-diaza-9-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,9,11,15,21-heptaene is sourced from PubChem (CID 11516255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).