2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride

C25H28ClN5O3 — CID 139809637

IUPAC2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride
SMILESC[N+](C)(CCO)CCN(C(=O)c1ccccc1)c1ccc(O)c(-n2nc3ccccc3n2)c1.[Cl-]
InChIInChI=1S/C25H27N5O3.ClH/c1-30(2,16-17-31)15-14-28(25(33)19-8-4-3-5-9-19)20-12-13-24(32)23(18-20)29-26-21-10-6-7-11-22(21)27-29;/h3-13,18,31H,14-17H2,1-2H3;1H
InChIKeyCEVZIRBIQIEBHN-UHFFFAOYSA-N
MW481.98 g/mol
LogP-0.15
Rot. Bonds8

About 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride

2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride (PubChem CID 139809637) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride
PubChem CID139809637
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride
SMILESC[N+](C)(CCO)CCN(C(=O)c1ccccc1)c1ccc(O)c(-n2nc3ccccc3n2)c1.[Cl-]
InChIInChI=1S/C25H27N5O3.ClH/c1-30(2,16-17-31)15-14-28(25(33)19-8-4-3-5-9-19)20-12-13-24(32)23(18-20)29-26-21-10-6-7-11-22(21)27-29;/h3-13,18,31H,14-17H2,1-2H3;1H
InChIKeyCEVZIRBIQIEBHN-UHFFFAOYSA-N
XLogP-0.15
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride (CID 139809637) is 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride is C[N+](C)(CCO)CCN(C(=O)c1ccccc1)c1ccc(O)c(-n2nc3ccccc3n2)c1.[Cl-].
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride?
The InChIKey is CEVZIRBIQIEBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.ClH/c1-30(2,16-17-31)15-14-28(25(33)19-8-4-3-5-9-19)20-12-13-24(32)23(18-20)29-26-21-10-6-7-11-22(21)27-29;/h3-13,18,31H,14-17H2,1-2H3;1H.
What are the key properties of 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride?
2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride has a molecular weight of 481.98 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-N-benzoyl-4-hydroxyanilino]ethyl-(2-hydroxyethyl)-dimethylazanium chloride is sourced from PubChem (CID 139809637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).