5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate

C29H17NO3 — CID 13126081

IUPAC5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate
SMILESO=C1C(=O)C([n+]2cccc3ccccc32)=C([O-])C2=C1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C29H17NO3/c31-27-24-22-17-10-2-4-12-19(17)23(20-13-5-3-11-18(20)22)25(24)28(32)29(33)26(27)30-15-7-9-16-8-1-6-14-21(16)30/h1-15,22-23H
InChIKeyRKQCPZPTZATZOZ-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.40
Rot. Bonds1

About 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate

5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate (PubChem CID 13126081) has the molecular formula C29H17NO3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate.

Molecular Properties

Compound Name5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate
PubChem CID13126081
Molecular FormulaC29H17NO3
Molecular Weight427.46 g/mol
Exact Mass427.12
IUPAC Name5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate
SMILESO=C1C(=O)C([n+]2cccc3ccccc32)=C([O-])C2=C1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C29H17NO3/c31-27-24-22-17-10-2-4-12-19(17)23(20-13-5-3-11-18(20)22)25(24)28(32)29(33)26(27)30-15-7-9-16-8-1-6-14-21(16)30/h1-15,22-23H
InChIKeyRKQCPZPTZATZOZ-UHFFFAOYSA-N
XLogP3.40
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate?
The IUPAC name of 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate (CID 13126081) is 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate.
What is the SMILES notation for 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate?
The canonical SMILES for 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate is O=C1C(=O)C([n+]2cccc3ccccc32)=C([O-])C2=C1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate?
The InChIKey is RKQCPZPTZATZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NO3/c31-27-24-22-17-10-2-4-12-19(17)23(20-13-5-3-11-18(20)22)25(24)28(32)29(33)26(27)30-15-7-9-16-8-1-6-14-21(16)30/h1-15,22-23H.
What are the key properties of 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate?
5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate has a molecular weight of 427.46 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate is sourced from PubChem (CID 13126081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).