5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one

C25H16N3O+ — CID 155808922

IUPAC5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
SMILESO=C1c2c[n+](Cc3ccccc3)ccc2-c2nc3ccccc3c3ccnc1c23
InChIInChI=1S/C25H16N3O/c29-25-20-15-28(14-16-6-2-1-3-7-16)13-11-19(20)23-22-18(10-12-26-24(22)25)17-8-4-5-9-21(17)27-23/h1-13,15H,14H2/q+1
InChIKeyGZLXMMICBCUFDB-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.33
Rot. Bonds2

About 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one

5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one (PubChem CID 155808922) has the molecular formula C25H16N3O+ and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one.

Molecular Properties

Compound Name5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
PubChem CID155808922
Molecular FormulaC25H16N3O+
Molecular Weight374.42 g/mol
Exact Mass374.13
IUPAC Name5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
SMILESO=C1c2c[n+](Cc3ccccc3)ccc2-c2nc3ccccc3c3ccnc1c23
InChIInChI=1S/C25H16N3O/c29-25-20-15-28(14-16-6-2-1-3-7-16)13-11-19(20)23-22-18(10-12-26-24(22)25)17-8-4-5-9-21(17)27-23/h1-13,15H,14H2/q+1
InChIKeyGZLXMMICBCUFDB-UHFFFAOYSA-N
XLogP4.33
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one?
The IUPAC name of 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one (CID 155808922) is 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one.
What is the SMILES notation for 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one?
The canonical SMILES for 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one is O=C1c2c[n+](Cc3ccccc3)ccc2-c2nc3ccccc3c3ccnc1c23.
What is the InChIKey of 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one?
The InChIKey is GZLXMMICBCUFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N3O/c29-25-20-15-28(14-16-6-2-1-3-7-16)13-11-19(20)23-22-18(10-12-26-24(22)25)17-8-4-5-9-21(17)27-23/h1-13,15H,14H2/q+1.
What are the key properties of 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one?
5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one has a molecular weight of 374.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-10,20-diaza-5-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one is sourced from PubChem (CID 155808922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).