4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride

C26H38ClN5O2 — CID 139831212

IUPAC4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride
SMILESCC(C)(C)c1cc(C(CC(=O)NCCCC[N+](C)(C)C)n2nc3ccccc3n2)ccc1O.[Cl-]
InChIInChI=1S/C26H37N5O2.ClH/c1-26(2,3)20-17-19(13-14-24(20)32)23(30-28-21-11-7-8-12-22(21)29-30)18-25(33)27-15-9-10-16-31(4,5)6;/h7-8,11-14,17,23H,9-10,15-16,18H2,1-6H3,(H-,27,32,33);1H
InChIKeyYSRRXEASXMTWTK-UHFFFAOYSA-N
MW488.08 g/mol
LogP1.02
Rot. Bonds9

About 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride

4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride (PubChem CID 139831212) has the molecular formula C26H38ClN5O2 and a molecular weight of 488.08 g/mol. Its IUPAC name is 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride.

Molecular Properties

Compound Name4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride
PubChem CID139831212
Molecular FormulaC26H38ClN5O2
Molecular Weight488.08 g/mol
Exact Mass487.27
IUPAC Name4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride
SMILESCC(C)(C)c1cc(C(CC(=O)NCCCC[N+](C)(C)C)n2nc3ccccc3n2)ccc1O.[Cl-]
InChIInChI=1S/C26H37N5O2.ClH/c1-26(2,3)20-17-19(13-14-24(20)32)23(30-28-21-11-7-8-12-22(21)29-30)18-25(33)27-15-9-10-16-31(4,5)6;/h7-8,11-14,17,23H,9-10,15-16,18H2,1-6H3,(H-,27,32,33);1H
InChIKeyYSRRXEASXMTWTK-UHFFFAOYSA-N
XLogP1.02
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.08
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]propyl-trimethylazanium chloride
CID 139809622
2-[[3-(benzotriazol-2-yl)-3-(4-hydroxyphenyl)propanoyl]amino]ethyl-trimethylazanium iodide
CID 139809654
3-(benzotriazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-hydroxy-3-methylphenyl)propanamide
CID 139809640
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
3-(3-tert-butyl-4-hydroxyphenyl)-N'-[3-(3-tert-butyl-4-hydroxyphenyl)-4,4-dimethylpentanoyl]-4,4-dimethylpentanehydrazide
CID 54517850
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
2-tert-butyl-4-propan-2-ylphenol
CID 24240
3-[(2-hydroxybenzoyl)amino]propyl-trimethylazanium iodide
CID 17387279
N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 175993884
2-tert-butyl-4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 87504919
2-(benzotriazol-2-yl)-4-tert-butylbenzene-1,3-diol
CID 102189066

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride?
The IUPAC name of 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride (CID 139831212) is 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride.
What is the SMILES notation for 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride?
The canonical SMILES for 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride is CC(C)(C)c1cc(C(CC(=O)NCCCC[N+](C)(C)C)n2nc3ccccc3n2)ccc1O.[Cl-].
What is the InChIKey of 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride?
The InChIKey is YSRRXEASXMTWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2.ClH/c1-26(2,3)20-17-19(13-14-24(20)32)23(30-28-21-11-7-8-12-22(21)29-30)18-25(33)27-15-9-10-16-31(4,5)6;/h7-8,11-14,17,23H,9-10,15-16,18H2,1-6H3,(H-,27,32,33);1H.
What are the key properties of 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride?
4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride has a molecular weight of 488.08 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzotriazol-2-yl)-3-(3-tert-butyl-4-hydroxyphenyl)propanoyl]amino]butyl-trimethylazanium chloride is sourced from PubChem (CID 139831212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).