2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium

C20H26N5O2+ — CID 20588914

IUPAC2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H25N5O2/c1-25(2,3)13-12-21-20(27)11-9-15-8-10-19(26)18(14-15)24-22-16-6-4-5-7-17(16)23-24/h4-8,10,14H,9,11-13H2,1-3H3,(H-,21,26,27)/p+1
InChIKeySFOMDMQOZDPTPO-UHFFFAOYSA-O
MW368.46 g/mol
LogP1.88
Rot. Bonds7

About 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium

2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium (PubChem CID 20588914) has the molecular formula C20H26N5O2+ and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
PubChem CID20588914
Molecular FormulaC20H26N5O2+
Molecular Weight368.46 g/mol
Exact Mass368.21
IUPAC Name2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H25N5O2/c1-25(2,3)13-12-21-20(27)11-9-15-8-10-19(26)18(14-15)24-22-16-6-4-5-7-17(16)23-24/h4-8,10,14H,9,11-13H2,1-3H3,(H-,21,26,27)/p+1
InChIKeySFOMDMQOZDPTPO-UHFFFAOYSA-O
XLogP1.88
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate
CID 162770528
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
sodium;2-azaniumylethyl(trimethyl)azanium;3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoic acid;2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium;3-[4-hydroxy-3-[(2-nitrophenyl)diazenyl]phenyl]propanal;3-(4-hydroxyphenyl)propanoic acid;2-nitroaniline;2-nitrobenzenediazonium;tetrachloride;nitrite;hydrochloride
CID 157230459
1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione
CID 123886929
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
CID 151419308
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole
CID 174354658
4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol
CID 21093204

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium (CID 20588914) is 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium?
The InChIKey is SFOMDMQOZDPTPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O2/c1-25(2,3)13-12-21-20(27)11-9-15-8-10-19(26)18(14-15)24-22-16-6-4-5-7-17(16)23-24/h4-8,10,14H,9,11-13H2,1-3H3,(H-,21,26,27)/p+1.
What are the key properties of 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium?
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium has a molecular weight of 368.46 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 20588914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).