4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate

C25H15NO2 — CID 101453830

IUPAC4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate
SMILESO=C1C=CC(=C(c2ccc([O-])cc2)c2cc3c4c(cccc4c2)C=[N+]=C3)C=C1
InChIInChI=1S/C25H15NO2/c27-22-8-4-16(5-9-22)24(17-6-10-23(28)11-7-17)20-12-18-2-1-3-19-14-26-15-21(13-20)25(18)19/h1-15H
InChIKeyGEGDVUXAAKFBRF-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.33
Rot. Bonds2

About 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate

4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate (PubChem CID 101453830) has the molecular formula C25H15NO2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate.

Molecular Properties

Compound Name4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate
PubChem CID101453830
Molecular FormulaC25H15NO2
Molecular Weight361.40 g/mol
Exact Mass361.11
IUPAC Name4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate
SMILESO=C1C=CC(=C(c2ccc([O-])cc2)c2cc3c4c(cccc4c2)C=[N+]=C3)C=C1
InChIInChI=1S/C25H15NO2/c27-22-8-4-16(5-9-22)24(17-6-10-23(28)11-7-17)20-12-18-2-1-3-19-14-26-15-21(13-20)25(18)19/h1-15H
InChIKeyGEGDVUXAAKFBRF-UHFFFAOYSA-N
XLogP3.33
TPSA54.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate?
The IUPAC name of 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate (CID 101453830) is 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate.
What is the SMILES notation for 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate?
The canonical SMILES for 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate is O=C1C=CC(=C(c2ccc([O-])cc2)c2cc3c4c(cccc4c2)C=[N+]=C3)C=C1.
What is the InChIKey of 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate?
The InChIKey is GEGDVUXAAKFBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO2/c27-22-8-4-16(5-9-22)24(17-6-10-23(28)11-7-17)20-12-18-2-1-3-19-14-26-15-21(13-20)25(18)19/h1-15H.
What are the key properties of 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate?
4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate has a molecular weight of 361.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate is sourced from PubChem (CID 101453830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).