2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide

C31H45BrFN — CID 45039373

IUPAC2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCC1=[N+](Cc2ccc(C(C)(C)C)cc2)CCc2cc(F)ccc21.[Br-]
InChIInChI=1S/C31H45FN.BrH/c1-5-6-7-8-9-10-11-12-13-14-30-29-20-19-28(32)23-26(29)21-22-33(30)24-25-15-17-27(18-16-25)31(2,3)4;/h15-20,23H,5-14,21-22,24H2,1-4H3;1H/q+1;/p-1
InChIKeyPLXSMZZHSACBNH-UHFFFAOYSA-M
MW530.61 g/mol
LogP5.61
Rot. Bonds12

About 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide

2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 45039373) has the molecular formula C31H45BrFN and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID45039373
Molecular FormulaC31H45BrFN
Molecular Weight530.61 g/mol
Exact Mass529.27
IUPAC Name2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide
SMILESCCCCCCCCCCCC1=[N+](Cc2ccc(C(C)(C)C)cc2)CCc2cc(F)ccc21.[Br-]
InChIInChI=1S/C31H45FN.BrH/c1-5-6-7-8-9-10-11-12-13-14-30-29-20-19-28(32)23-26(29)21-22-33(30)24-25-15-17-27(18-16-25)31(2,3)4;/h15-20,23H,5-14,21-22,24H2,1-4H3;1H/q+1;/p-1
InChIKeyPLXSMZZHSACBNH-UHFFFAOYSA-M
XLogP5.61
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide (CID 45039373) is 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide is CCCCCCCCCCCC1=[N+](Cc2ccc(C(C)(C)C)cc2)CCc2cc(F)ccc21.[Br-].
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is PLXSMZZHSACBNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H45FN.BrH/c1-5-6-7-8-9-10-11-12-13-14-30-29-20-19-28(32)23-26(29)21-22-33(30)24-25-15-17-27(18-16-25)31(2,3)4;/h15-20,23H,5-14,21-22,24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide?
2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide has a molecular weight of 530.61 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 45039373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).