17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene

C21H14N3O+ — CID 123487898

IUPAC17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene
SMILESc1cnc2c(c1)ncc1[n+]2CCc2cc3oc4ccccc4c3cc2-1
InChIInChI=1S/C21H14N3O/c1-2-6-19-14(4-1)16-11-15-13(10-20(16)25-19)7-9-24-18(15)12-23-17-5-3-8-22-21(17)24/h1-6,8,10-12H,7,9H2/q+1
InChIKeyLUWNAYZOKHDZFR-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.04
Rot. Bonds

About 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene

17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene (PubChem CID 123487898) has the molecular formula C21H14N3O+ and a molecular weight of 324.36 g/mol. Its IUPAC name is 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene.

Molecular Properties

Compound Name17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene
PubChem CID123487898
Molecular FormulaC21H14N3O+
Molecular Weight324.36 g/mol
Exact Mass324.11
IUPAC Name17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene
SMILESc1cnc2c(c1)ncc1[n+]2CCc2cc3oc4ccccc4c3cc2-1
InChIInChI=1S/C21H14N3O/c1-2-6-19-14(4-1)16-11-15-13(10-20(16)25-19)7-9-24-18(15)12-23-17-5-3-8-22-21(17)24/h1-6,8,10-12H,7,9H2/q+1
InChIKeyLUWNAYZOKHDZFR-UHFFFAOYSA-N
XLogP4.04
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene?
The IUPAC name of 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene (CID 123487898) is 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene.
What is the SMILES notation for 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene?
The canonical SMILES for 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene is c1cnc2c(c1)ncc1[n+]2CCc2cc3oc4ccccc4c3cc2-1.
What is the InChIKey of 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene?
The InChIKey is LUWNAYZOKHDZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N3O/c1-2-6-19-14(4-1)16-11-15-13(10-20(16)25-19)7-9-24-18(15)12-23-17-5-3-8-22-21(17)24/h1-6,8,10-12H,7,9H2/q+1.
What are the key properties of 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene?
17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene has a molecular weight of 324.36 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene is sourced from PubChem (CID 123487898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).