3-hexoxybenzo[f]isoquinolin-3-ium

C19H22NO+ — CID 58571678

IUPAC3-hexoxybenzo[f]isoquinolin-3-ium
SMILESCCCCCCO[n+]1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C19H22NO/c1-2-3-4-7-14-21-20-13-12-19-17(15-20)11-10-16-8-5-6-9-18(16)19/h5-6,8-13,15H,2-4,7,14H2,1H3/q+1
InChIKeyUVOSIVUKVWQZSC-UHFFFAOYSA-N
MW280.39 g/mol
LogP4.29
Rot. Bonds6

About 3-hexoxybenzo[f]isoquinolin-3-ium

3-hexoxybenzo[f]isoquinolin-3-ium (PubChem CID 58571678) has the molecular formula C19H22NO+ and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-hexoxybenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name3-hexoxybenzo[f]isoquinolin-3-ium
PubChem CID58571678
Molecular FormulaC19H22NO+
Molecular Weight280.39 g/mol
Exact Mass280.17
IUPAC Name3-hexoxybenzo[f]isoquinolin-3-ium
SMILESCCCCCCO[n+]1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C19H22NO/c1-2-3-4-7-14-21-20-13-12-19-17(15-20)11-10-16-8-5-6-9-18(16)19/h5-6,8-13,15H,2-4,7,14H2,1H3/q+1
InChIKeyUVOSIVUKVWQZSC-UHFFFAOYSA-N
XLogP4.29
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-hexoxybenzo[f]isoquinolin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butoxyisoquinolin-2-ium
CID 139739661
heptane;phenanthrene
CID 157482146
1-decoxyphenanthrene
CID 140993229
9,10-dioctoxyanthracene
CID 21304201
1-(hexoxymethyl)naphthalene
CID 18427527
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
5-hexylphenanthridin-5-ium
CID 10015686
1-bromo-2-nonoxynaphthalene
CID 63529773
tetradecyl 2-tetradecylnaphthalene-1-sulfonate
CID 87073047
1,4-didodecoxynaphthalene
CID 21304164
2,3-dihexoxy-1-methylphenanthrene
CID 10069112
dioctyl naphthalene-1,2-disulfonate
CID 154410963

Frequently Asked Questions

What is the IUPAC name of 3-hexoxybenzo[f]isoquinolin-3-ium?
The IUPAC name of 3-hexoxybenzo[f]isoquinolin-3-ium (CID 58571678) is 3-hexoxybenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 3-hexoxybenzo[f]isoquinolin-3-ium?
The canonical SMILES for 3-hexoxybenzo[f]isoquinolin-3-ium is CCCCCCO[n+]1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of 3-hexoxybenzo[f]isoquinolin-3-ium?
The InChIKey is UVOSIVUKVWQZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO/c1-2-3-4-7-14-21-20-13-12-19-17(15-20)11-10-16-8-5-6-9-18(16)19/h5-6,8-13,15H,2-4,7,14H2,1H3/q+1.
What are the key properties of 3-hexoxybenzo[f]isoquinolin-3-ium?
3-hexoxybenzo[f]isoquinolin-3-ium has a molecular weight of 280.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxybenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 58571678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).