2-azulen-2-yloxyisoquinolin-2-ium

C19H14NO+ — CID 139739000

IUPAC2-azulen-2-yloxyisoquinolin-2-ium
SMILESc1ccc2cc(O[n+]3ccc4ccccc4c3)cc-2cc1
InChIInChI=1S/C19H14NO/c1-2-7-16-12-19(13-17(16)8-3-1)21-20-11-10-15-6-4-5-9-18(15)14-20/h1-14H/q+1
InChIKeyAZUMDPYJHWEWIF-UHFFFAOYSA-N
MW272.33 g/mol
LogP4.07
Rot. Bonds2

About 2-azulen-2-yloxyisoquinolin-2-ium

2-azulen-2-yloxyisoquinolin-2-ium (PubChem CID 139739000) has the molecular formula C19H14NO+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-azulen-2-yloxyisoquinolin-2-ium.

Molecular Properties

Compound Name2-azulen-2-yloxyisoquinolin-2-ium
PubChem CID139739000
Molecular FormulaC19H14NO+
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name2-azulen-2-yloxyisoquinolin-2-ium
SMILESc1ccc2cc(O[n+]3ccc4ccccc4c3)cc-2cc1
InChIInChI=1S/C19H14NO/c1-2-7-16-12-19(13-17(16)8-3-1)21-20-11-10-15-6-4-5-9-18(15)14-20/h1-14H/q+1
InChIKeyAZUMDPYJHWEWIF-UHFFFAOYSA-N
XLogP4.07
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)isoquinolin-2-ium
CID 139740568
2-(fluoromethoxy)isoquinolin-2-ium
CID 139739099
2-(2-fluorophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740397
1-(4-phenylphenoxy)pyridin-1-ium
CID 139731389
anthracene;benzene;naphthalene
CID 142706236
2-methoxynaphthalene;2-phenylnaphthalene
CID 173269029
2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740549
benzo[f]azulene
CID 13065869
6,13-bis(4-phenylphenyl)pentacene;ruthenium
CID 161148956
CID 172725087
CID 172725087
2-butoxyisoquinolin-2-ium
CID 139739661
2-(2,5-dimethylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739776

Frequently Asked Questions

What is the IUPAC name of 2-azulen-2-yloxyisoquinolin-2-ium?
The IUPAC name of 2-azulen-2-yloxyisoquinolin-2-ium (CID 139739000) is 2-azulen-2-yloxyisoquinolin-2-ium.
What is the SMILES notation for 2-azulen-2-yloxyisoquinolin-2-ium?
The canonical SMILES for 2-azulen-2-yloxyisoquinolin-2-ium is c1ccc2cc(O[n+]3ccc4ccccc4c3)cc-2cc1.
What is the InChIKey of 2-azulen-2-yloxyisoquinolin-2-ium?
The InChIKey is AZUMDPYJHWEWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14NO/c1-2-7-16-12-19(13-17(16)8-3-1)21-20-11-10-15-6-4-5-9-18(15)14-20/h1-14H/q+1.
What are the key properties of 2-azulen-2-yloxyisoquinolin-2-ium?
2-azulen-2-yloxyisoquinolin-2-ium has a molecular weight of 272.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azulen-2-yloxyisoquinolin-2-ium is sourced from PubChem (CID 139739000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).