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

C50H27BF24N4O2 — CID 139743149

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

azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139743149) has the molecular formula C50H27BF24N4O2 and a molecular weight of 1182.56 g/mol. Its IUPAC name is azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139743149
• Molecular Formula: C50H27BF24N4O2
• Molecular Weight: 1182.56 g/mol
• Exact Mass: 1182.18
• IUPAC Name: azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: 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+]=NCOC(=O)c1ccc2ccccc2[n+]1Cc1ccccc1
• InChI: InChI=1S/C32H12BF24.C18H15N4O2/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;19-21-20-13-24-18(23)17-11-10-15-8-4-5-9-16(15)22(17)12-14-6-2-1-3-7-14/h1-12H;1-11H,12-13H2/q-1;+1
• InChIKey: RDWLNNMPRMUHSN-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 78.94 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.56
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139743149) is azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;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+]=NCOC(=O)c1ccc2ccccc2[n+]1Cc1ccccc1.

What is the InChIKey of azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is RDWLNNMPRMUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H15N4O2/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;19-21-20-13-24-18(23)17-11-10-15-8-4-5-9-16(15)22(17)12-14-6-2-1-3-7-14/h1-12H;1-11H,12-13H2/q-1;+1.

What are the key properties of azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1182.56 g/mol, XLogP of 14.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for azidomethyl 1-benzylquinolin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139743149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).