3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride

C33H37B2F8N5O3 — CID 159205793

IUPAC3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride
SMILESC[n+]1ccc(-c2cc[n+](CCCOC(=O)CCc3cc(-n4nc5ccccc5n4)c(O)c(C(C)(C)C)c3)cc2)cc1.FB(F)F.FB(F)F.[F-].[F-]
InChIInChI=1S/C33H36N5O3.2BF3.2FH/c1-33(2,3)27-22-24(23-30(32(27)40)38-34-28-8-5-6-9-29(28)35-38)10-11-31(39)41-21-7-16-37-19-14-26(15-20-37)25-12-17-36(4)18-13-25;2*2-1(3)4;;/h5-6,8-9,12-15,17-20,22-23H,7,10-11,16,21H2,1-4H3;;;2*1H/q+1;;;;/p-1
InChIKeyKPWCUJSRRIUAHP-UHFFFAOYSA-M
MW725.30 g/mol
LogP0.54
Rot. Bonds9

About 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride

3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride (PubChem CID 159205793) has the molecular formula C33H37B2F8N5O3 and a molecular weight of 725.30 g/mol. Its IUPAC name is 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride.

Molecular Properties

Compound Name3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride
PubChem CID159205793
Molecular FormulaC33H37B2F8N5O3
Molecular Weight725.30 g/mol
Exact Mass725.30
IUPAC Name3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride
SMILESC[n+]1ccc(-c2cc[n+](CCCOC(=O)CCc3cc(-n4nc5ccccc5n4)c(O)c(C(C)(C)C)c3)cc2)cc1.FB(F)F.FB(F)F.[F-].[F-]
InChIInChI=1S/C33H36N5O3.2BF3.2FH/c1-33(2,3)27-22-24(23-30(32(27)40)38-34-28-8-5-6-9-29(28)35-38)10-11-31(39)41-21-7-16-37-19-14-26(15-20-37)25-12-17-36(4)18-13-25;2*2-1(3)4;;/h5-6,8-9,12-15,17-20,22-23H,7,10-11,16,21H2,1-4H3;;;2*1H/q+1;;;;/p-1
InChIKeyKPWCUJSRRIUAHP-UHFFFAOYSA-M
XLogP0.54
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
2-[methoxy(dimethyl)silyl]ethyl 3-[3-tert-butyl-4-hydroxy-5-(5-phenylbenzotriazol-2-yl)phenyl]propanoate;sulfur dioxide
CID 160628911
3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
CID 162549073
4-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]propanoate
CID 89011294
3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
CID 175558904
2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(benzotriazol-2-yl)-4-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propanoate
CID 22664367
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride?
The IUPAC name of 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride (CID 159205793) is 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride.
What is the SMILES notation for 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride?
The canonical SMILES for 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride is C[n+]1ccc(-c2cc[n+](CCCOC(=O)CCc3cc(-n4nc5ccccc5n4)c(O)c(C(C)(C)C)c3)cc2)cc1.FB(F)F.FB(F)F.[F-].[F-].
What is the InChIKey of 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride?
The InChIKey is KPWCUJSRRIUAHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H36N5O3.2BF3.2FH/c1-33(2,3)27-22-24(23-30(32(27)40)38-34-28-8-5-6-9-29(28)35-38)10-11-31(39)41-21-7-16-37-19-14-26(15-20-37)25-12-17-36(4)18-13-25;2*2-1(3)4;;/h5-6,8-9,12-15,17-20,22-23H,7,10-11,16,21H2,1-4H3;;;2*1H/q+1;;;;/p-1.
What are the key properties of 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride?
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride has a molecular weight of 725.30 g/mol, XLogP of 0.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride is sourced from PubChem (CID 159205793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).