20-ethyl-6-propyl-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

C21H24N3O3+ — CID 123155710

IUPAC20-ethyl-6-propyl-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
SMILESCCC[N+]1=c2cc3c(cc2OCC1)=Nc1cc2c(cc1O3)N(CC)CCO2
InChIInChI=1S/C21H24N3O3/c1-3-5-24-7-9-26-21-11-15-19(13-17(21)24)27-18-12-16-20(10-14(18)22-15)25-8-6-23(16)4-2/h10-13H,3-9H2,1-2H3/q+1
InChIKeyRLGPSXXVVLVOFP-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.26
Rot. Bonds3

About 20-ethyl-6-propyl-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

20-ethyl-6-propyl-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 123155710) has the molecular formula C21H24N3O3+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 20-ethyl-6-propyl-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 Name20-ethyl-6-propyl-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 CID123155710
Molecular FormulaC21H24N3O3+
Molecular Weight366.44 g/mol
Exact Mass366.18
IUPAC Name20-ethyl-6-propyl-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
SMILESCCC[N+]1=c2cc3c(cc2OCC1)=Nc1cc2c(cc1O3)N(CC)CCO2
InChIInChI=1S/C21H24N3O3/c1-3-5-24-7-9-26-21-11-15-19(13-17(21)24)27-18-12-16-20(10-14(18)22-15)25-8-6-23(16)4-2/h10-13H,3-9H2,1-2H3/q+1
InChIKeyRLGPSXXVVLVOFP-UHFFFAOYSA-N
XLogP2.26
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.26
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 20-ethyl-6-propyl-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 20-ethyl-6-propyl-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 20-ethyl-6-propyl-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 123155710) is 20-ethyl-6-propyl-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 20-ethyl-6-propyl-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 20-ethyl-6-propyl-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 CCC[N+]1=c2cc3c(cc2OCC1)=Nc1cc2c(cc1O3)N(CC)CCO2.
What is the InChIKey of 20-ethyl-6-propyl-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 RLGPSXXVVLVOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3O3/c1-3-5-24-7-9-26-21-11-15-19(13-17(21)24)27-18-12-16-20(10-14(18)22-15)25-8-6-23(16)4-2/h10-13H,3-9H2,1-2H3/q+1.
What are the key properties of 20-ethyl-6-propyl-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?
20-ethyl-6-propyl-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 366.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-6-propyl-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 123155710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).