[(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate

C25H29F3N2O3S — CID 135053520

IUPAC[(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCn1cc(C(c2ccccc2)=[N+](C)C)c(C(C)(C)C)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H29N2.CHF3O3S/c1-24(2,3)21-20(22(25(4)5)18-13-9-7-10-14-18)17-26(6)23(21)19-15-11-8-12-16-19;2-1(3,4)8(5,6)7/h7-17H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyUEISTXKGKSTVDH-UHFFFAOYSA-M
MW494.58 g/mol
LogP5.15
Rot. Bonds3

About [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate

[(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate (PubChem CID 135053520) has the molecular formula C25H29F3N2O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
PubChem CID135053520
Molecular FormulaC25H29F3N2O3S
Molecular Weight494.58 g/mol
Exact Mass494.19
IUPAC Name[(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCn1cc(C(c2ccccc2)=[N+](C)C)c(C(C)(C)C)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H29N2.CHF3O3S/c1-24(2,3)21-20(22(25(4)5)18-13-9-7-10-14-18)17-26(6)23(21)19-15-11-8-12-16-19;2-1(3,4)8(5,6)7/h7-17H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyUEISTXKGKSTVDH-UHFFFAOYSA-M
XLogP5.15
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66924757
1-[1-(benzenesulfonyl)-4-methyl-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 66924842
N,N-dimethyl-1-[5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66925262
US10308605, Example 165
CID 11559584
methanesulfonate;1-methyl-3-[(Z)-(1-methylindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]indole
CID 164628669
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-1-methyl-1H-pyrrole
CID 10019463
4-[2-(4-Fluoro-phenyl)-pyrrol-1-yl]-N,N-dimethyl-benzenesulfonamide
CID 10688810
2-methylsulfonyl-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]
CID 118740539
Di-t-butylpyridinium triflate
CID 118385387
1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)-1H-pyrrole
CID 139187247
US20240400579, Example 118B
CID 168906934
US20240398781, Example 14A
CID 168907055

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate (CID 135053520) is [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate is Cn1cc(C(c2ccccc2)=[N+](C)C)c(C(C)(C)C)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is UEISTXKGKSTVDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N2.CHF3O3S/c1-24(2,3)21-20(22(25(4)5)18-13-9-7-10-14-18)17-26(6)23(21)19-15-11-8-12-16-19;2-1(3,4)8(5,6)7/h7-17H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate?
[(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 494.58 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butyl-1-methyl-5-phenylpyrrol-3-yl)-phenylmethylidene]-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 135053520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).