5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide

C18H12INO2 — CID 66899730

IUPAC5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide
SMILES[I-].c1ccc2c[n+]3ccc4cc5c(cc4c3cc2c1)OCO5
InChIInChI=1S/C18H12NO2.HI/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1;/h1-10H,11H2;1H/q+1;/p-1
InChIKeyFCQUCSJZMBWRKQ-UHFFFAOYSA-M
MW401.20 g/mol
LogP0.46
Rot. Bonds

About 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide

5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide (PubChem CID 66899730) has the molecular formula C18H12INO2 and a molecular weight of 401.20 g/mol. Its IUPAC name is 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide.

Molecular Properties

Compound Name5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide
PubChem CID66899730
Molecular FormulaC18H12INO2
Molecular Weight401.20 g/mol
Exact Mass400.99
IUPAC Name5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide
SMILES[I-].c1ccc2c[n+]3ccc4cc5c(cc4c3cc2c1)OCO5
InChIInChI=1S/C18H12NO2.HI/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1;/h1-10H,11H2;1H/q+1;/p-1
InChIKeyFCQUCSJZMBWRKQ-UHFFFAOYSA-M
XLogP0.46
TPSA22.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide?
The IUPAC name of 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide (CID 66899730) is 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide.
What is the SMILES notation for 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide?
The canonical SMILES for 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide is [I-].c1ccc2c[n+]3ccc4cc5c(cc4c3cc2c1)OCO5.
What is the InChIKey of 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide?
The InChIKey is FCQUCSJZMBWRKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12NO2.HI/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1;/h1-10H,11H2;1H/q+1;/p-1.
What are the key properties of 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide?
5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide has a molecular weight of 401.20 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene iodide is sourced from PubChem (CID 66899730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).