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

C59H56BF24NO — CID 139739999

IUPAC2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCCO[n+]1ccc2ccccc2c1.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
InChIInChI=1S/C32H12BF24.C27H44NO/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-28-23-22-26-20-17-18-21-27(26)25-28/h1-12H;17-18,20-23,25H,2-16,19,24H2,1H3/q-1;+1
InChIKeyOIDZAPIYGJJXJU-UHFFFAOYSA-N
MW1261.87 g/mol
LogP19.03
Rot. Bonds22

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

2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739999) has the molecular formula C59H56BF24NO and a molecular weight of 1261.87 g/mol. Its IUPAC name is 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139739999
Molecular FormulaC59H56BF24NO
Molecular Weight1261.87 g/mol
Exact Mass1261.41
IUPAC Name2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCCO[n+]1ccc2ccccc2c1.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
InChIInChI=1S/C32H12BF24.C27H44NO/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-28-23-22-26-20-17-18-21-27(26)25-28/h1-12H;17-18,20-23,25H,2-16,19,24H2,1H3/q-1;+1
InChIKeyOIDZAPIYGJJXJU-UHFFFAOYSA-N
XLogP19.03
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.87
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739999) is 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCCCCO[n+]1ccc2ccccc2c1.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.
What is the InChIKey of 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is OIDZAPIYGJJXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C27H44NO/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-28-23-22-26-20-17-18-21-27(26)25-28/h1-12H;17-18,20-23,25H,2-16,19,24H2,1H3/q-1;+1.
What are the key properties of 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1261.87 g/mol, XLogP of 19.03, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).