3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium

C27H40N5O2+ — CID 11657113

IUPAC3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H39N5O2/c1-7-32(6,8-2)17-11-16-28-25(33)15-14-20-18-21(27(3,4)5)26(34)24(19-20)31-29-22-12-9-10-13-23(22)30-31/h9-10,12-13,18-19H,7-8,11,14-17H2,1-6H3,(H-,28,33,34)/p+1
InChIKeyPMWHYPYPJORMDH-UHFFFAOYSA-O
MW466.65 g/mol
LogP4.35
Rot. Bonds10

About 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium

3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium (PubChem CID 11657113) has the molecular formula C27H40N5O2+ and a molecular weight of 466.65 g/mol. Its IUPAC name is 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium.

Molecular Properties

Compound Name3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium
PubChem CID11657113
Molecular FormulaC27H40N5O2+
Molecular Weight466.65 g/mol
Exact Mass466.32
IUPAC Name3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H39N5O2/c1-7-32(6,8-2)17-11-16-28-25(33)15-14-20-18-21(27(3,4)5)26(34)24(19-20)31-29-22-12-9-10-13-23(22)30-31/h9-10,12-13,18-19H,7-8,11,14-17H2,1-6H3,(H-,28,33,34)/p+1
InChIKeyPMWHYPYPJORMDH-UHFFFAOYSA-O
XLogP4.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium?
The IUPAC name of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium (CID 11657113) is 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium.
What is the SMILES notation for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium?
The canonical SMILES for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium is CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium?
The InChIKey is PMWHYPYPJORMDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H39N5O2/c1-7-32(6,8-2)17-11-16-28-25(33)15-14-20-18-21(27(3,4)5)26(34)24(19-20)31-29-22-12-9-10-13-23(22)30-31/h9-10,12-13,18-19H,7-8,11,14-17H2,1-6H3,(H-,28,33,34)/p+1.
What are the key properties of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium?
3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium has a molecular weight of 466.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium is sourced from PubChem (CID 11657113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).