2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H27BF24N4O — CID 139742440

IUPAC2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[N-]=[N+]=NCOc1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C32H12BF24.C17H15N4O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;18-20-19-13-22-17-11-10-15-8-4-5-9-16(15)21(17)12-14-6-2-1-3-7-14/h1-12H;1-11H,12-13H2/q-1;+1
InChIKeyYFDNQMQAMINBFN-UHFFFAOYSA-N
MW1154.55 g/mol
LogP15.04
Rot. Bonds9

About 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139742440) has the molecular formula C49H27BF24N4O and a molecular weight of 1154.55 g/mol. Its IUPAC name is 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139742440
Molecular FormulaC49H27BF24N4O
Molecular Weight1154.55 g/mol
Exact Mass1154.19
IUPAC Name2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[N-]=[N+]=NCOc1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C32H12BF24.C17H15N4O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;18-20-19-13-22-17-11-10-15-8-4-5-9-16(15)21(17)12-14-6-2-1-3-7-14/h1-12H;1-11H,12-13H2/q-1;+1
InChIKeyYFDNQMQAMINBFN-UHFFFAOYSA-N
XLogP15.04
TPSA61.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.55
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide 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

(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741468
azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139743149
2-(3-azidophenyl)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741524
1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742929
3-(1-benzylquinolin-1-ium-2-yl)benzoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742451
1-benzyl-7-fluoroquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742783
3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744304
1-benzylquinolin-1-ium-2,8-dithiol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742965
1-benzyl-2-(chloromethoxy)quinolin-1-ium
CID 139742334
1-(3-azidophenyl)-2-(1-phenacylquinolin-1-ium-2-yl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742338
2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741735
(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742476

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139742440) is 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[N-]=[N+]=NCOc1ccc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is YFDNQMQAMINBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H15N4O/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;18-20-19-13-22-17-11-10-15-8-4-5-9-16(15)21(17)12-14-6-2-1-3-7-14/h1-12H;1-11H,12-13H2/q-1;+1.
What are the key properties of 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1154.55 g/mol, XLogP of 15.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139742440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).