azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate

C27H20NO2+ — CID 139741445

IUPACazulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate
SMILESO=C(Oc1cc2cccccc-2c1)c1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C27H20NO2/c29-27(30-24-17-22-12-5-2-6-13-23(22)18-24)26-16-15-21-11-7-8-14-25(21)28(26)19-20-9-3-1-4-10-20/h1-18H,19H2/q+1
InChIKeyXOEVQBUNSYDZHY-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.50
Rot. Bonds4

About azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate

azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate (PubChem CID 139741445) has the molecular formula C27H20NO2+ and a molecular weight of 390.46 g/mol. Its IUPAC name is azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameazulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate
PubChem CID139741445
Molecular FormulaC27H20NO2+
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Nameazulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate
SMILESO=C(Oc1cc2cccccc-2c1)c1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C27H20NO2/c29-27(30-24-17-22-12-5-2-6-13-23(22)18-24)26-16-15-21-11-7-8-14-25(21)28(26)19-20-9-3-1-4-10-20/h1-18H,19H2/q+1
InChIKeyXOEVQBUNSYDZHY-UHFFFAOYSA-N
XLogP5.50
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742947
pyren-1-yl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743157
1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one
CID 139742119
1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742811
azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139743149
anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate
CID 139741440
1-benzyl-2-fluoroquinolin-1-ium
CID 139741752
3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743138
1-benzylquinolin-1-ium-2-thiol
CID 139742808
1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742118
1-benzyl-2-naphthalen-2-ylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742797
1-benzyl-2-(chloromethoxy)quinolin-1-ium
CID 139742334

Frequently Asked Questions

What is the IUPAC name of azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate?
The IUPAC name of azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate (CID 139741445) is azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate.
What is the SMILES notation for azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate?
The canonical SMILES for azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate is O=C(Oc1cc2cccccc-2c1)c1ccc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate?
The InChIKey is XOEVQBUNSYDZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO2/c29-27(30-24-17-22-12-5-2-6-13-23(22)18-24)26-16-15-21-11-7-8-14-25(21)28(26)19-20-9-3-1-4-10-20/h1-18H,19H2/q+1.
What are the key properties of azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate?
azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate is sourced from PubChem (CID 139741445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).