9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene

C20H22N3+ — CID 122399128

IUPAC9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene
SMILESCC[n+]1nc2cc3c4c(c2c2ccccc21)CCCN4CCC3
InChIInChI=1S/C20H22N3/c1-2-23-18-10-4-3-8-15(18)19-16-9-6-12-22-11-5-7-14(20(16)22)13-17(19)21-23/h3-4,8,10,13H,2,5-7,9,11-12H2,1H3/q+1
InChIKeyNQBXOLZFPLFLDI-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.39
Rot. Bonds1

About 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene

9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene (PubChem CID 122399128) has the molecular formula C20H22N3+ and a molecular weight of 304.42 g/mol. Its IUPAC name is 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene.

Molecular Properties

Compound Name9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene
PubChem CID122399128
Molecular FormulaC20H22N3+
Molecular Weight304.42 g/mol
Exact Mass304.18
IUPAC Name9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene
SMILESCC[n+]1nc2cc3c4c(c2c2ccccc21)CCCN4CCC3
InChIInChI=1S/C20H22N3/c1-2-23-18-10-4-3-8-15(18)19-16-9-6-12-22-11-5-7-14(20(16)22)13-17(19)21-23/h3-4,8,10,13H,2,5-7,9,11-12H2,1H3/q+1
InChIKeyNQBXOLZFPLFLDI-UHFFFAOYSA-N
XLogP3.39
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene?
The IUPAC name of 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene (CID 122399128) is 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene.
What is the SMILES notation for 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene?
The canonical SMILES for 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene is CC[n+]1nc2cc3c4c(c2c2ccccc21)CCCN4CCC3.
What is the InChIKey of 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene?
The InChIKey is NQBXOLZFPLFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3/c1-2-23-18-10-4-3-8-15(18)19-16-9-6-12-22-11-5-7-14(20(16)22)13-17(19)21-23/h3-4,8,10,13H,2,5-7,9,11-12H2,1H3/q+1.
What are the key properties of 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene?
9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene has a molecular weight of 304.42 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-10,17-diaza-9-azoniapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),3,5,7,9,12-heptaene is sourced from PubChem (CID 122399128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).