2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

C33H34F3N2S+ — CID 156665345

IUPAC2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
SMILESCc1c(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H34F3N2S/c1-20-22-12-8-9-13-23(22)27(31(2,3)4)16-25(20)29-17-26(24-14-10-11-15-28(24)38(29)7)30-37-21(19-39-30)18-32(5,6)33(34,35)36/h8-17,19H,18H2,1-7H3/q+1
InChIKeyIAHYYTIOFOXCPR-UHFFFAOYSA-N
MW547.71 g/mol
LogP9.34
Rot. Bonds4

About 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (PubChem CID 156665345) has the molecular formula C33H34F3N2S+ and a molecular weight of 547.71 g/mol. Its IUPAC name is 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
PubChem CID156665345
Molecular FormulaC33H34F3N2S+
Molecular Weight547.71 g/mol
Exact Mass547.24
IUPAC Name2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
SMILESCc1c(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H34F3N2S/c1-20-22-12-8-9-13-23(22)27(31(2,3)4)16-25(20)29-17-26(24-14-10-11-15-28(24)38(29)7)30-37-21(19-39-30)18-32(5,6)33(34,35)36/h8-17,19H,18H2,1-7H3/q+1
InChIKeyIAHYYTIOFOXCPR-UHFFFAOYSA-N
XLogP9.34
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The IUPAC name of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (CID 156665345) is 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is Cc1c(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)c3ccccc3[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The InChIKey is IAHYYTIOFOXCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N2S/c1-20-22-12-8-9-13-23(22)27(31(2,3)4)16-25(20)29-17-26(24-14-10-11-15-28(24)38(29)7)30-37-21(19-39-30)18-32(5,6)33(34,35)36/h8-17,19H,18H2,1-7H3/q+1.
What are the key properties of 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole has a molecular weight of 547.71 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is sourced from PubChem (CID 156665345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).