anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate

C32H22NO3+ — CID 139741440

IUPACanthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate
SMILESO=C(C[n+]1c(C(=O)Oc2c3ccccc3cc3ccccc23)ccc2ccccc21)c1ccccc1
InChIInChI=1S/C32H22NO3/c34-30(23-11-2-1-3-12-23)21-33-28-17-9-6-10-22(28)18-19-29(33)32(35)36-31-26-15-7-4-13-24(26)20-25-14-5-8-16-27(25)31/h1-20H,21H2/q+1
InChIKeyWJBOUZUWXISDMG-UHFFFAOYSA-N
MW468.53 g/mol
LogP6.54
Rot. Bonds5

About anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate

anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate (PubChem CID 139741440) has the molecular formula C32H22NO3+ and a molecular weight of 468.53 g/mol. Its IUPAC name is anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameanthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate
PubChem CID139741440
Molecular FormulaC32H22NO3+
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Nameanthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate
SMILESO=C(C[n+]1c(C(=O)Oc2c3ccccc3cc3ccccc23)ccc2ccccc21)c1ccccc1
InChIInChI=1S/C32H22NO3/c34-30(23-11-2-1-3-12-23)21-33-28-17-9-6-10-22(28)18-19-29(33)32(35)36-31-26-15-7-4-13-24(26)20-25-14-5-8-16-27(25)31/h1-20H,21H2/q+1
InChIKeyWJBOUZUWXISDMG-UHFFFAOYSA-N
XLogP6.54
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate
CID 139741489
2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742167
chloromethyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741418
2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid
CID 139741608
methyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742358
tert-butyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742690
1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743060
(3-azidophenyl) 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741460
2-(2-benzoylquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139743015
azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate
CID 139741445
2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742402
tetracen-5-yl 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737188

Frequently Asked Questions

What is the IUPAC name of anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate?
The IUPAC name of anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate (CID 139741440) is anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate.
What is the SMILES notation for anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate?
The canonical SMILES for anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate is O=C(C[n+]1c(C(=O)Oc2c3ccccc3cc3ccccc23)ccc2ccccc21)c1ccccc1.
What is the InChIKey of anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate?
The InChIKey is WJBOUZUWXISDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22NO3/c34-30(23-11-2-1-3-12-23)21-33-28-17-9-6-10-22(28)18-19-29(33)32(35)36-31-26-15-7-4-13-24(26)20-25-14-5-8-16-27(25)31/h1-20H,21H2/q+1.
What are the key properties of anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate?
anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate is sourced from PubChem (CID 139741440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).