3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium

C24H36N5O3S+ — CID 21032507

IUPAC3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium
SMILESCCC(C)c1cc(S(=O)(=O)NCCC[N+](C)(CC)CC)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C24H35N5O3S/c1-6-18(4)20-16-19(33(31,32)25-14-11-15-29(5,7-2)8-3)17-23(24(20)30)28-26-21-12-9-10-13-22(21)27-28/h9-10,12-13,16-18,25H,6-8,11,14-15H2,1-5H3/p+1
InChIKeyLPOOZHRKKCTJDC-UHFFFAOYSA-O
MW474.65 g/mol
LogP3.79
Rot. Bonds11

About 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium

3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium (PubChem CID 21032507) has the molecular formula C24H36N5O3S+ and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium.

Molecular Properties

Compound Name3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium
PubChem CID21032507
Molecular FormulaC24H36N5O3S+
Molecular Weight474.65 g/mol
Exact Mass474.25
IUPAC Name3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium
SMILESCCC(C)c1cc(S(=O)(=O)NCCC[N+](C)(CC)CC)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C24H35N5O3S/c1-6-18(4)20-16-19(33(31,32)25-14-11-15-29(5,7-2)8-3)17-23(24(20)30)28-26-21-12-9-10-13-22(21)27-28/h9-10,12-13,16-18,25H,6-8,11,14-15H2,1-5H3/p+1
InChIKeyLPOOZHRKKCTJDC-UHFFFAOYSA-O
XLogP3.79
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium?
The IUPAC name of 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium (CID 21032507) is 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium.
What is the SMILES notation for 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium?
The canonical SMILES for 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium is CCC(C)c1cc(S(=O)(=O)NCCC[N+](C)(CC)CC)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium?
The InChIKey is LPOOZHRKKCTJDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H35N5O3S/c1-6-18(4)20-16-19(33(31,32)25-14-11-15-29(5,7-2)8-3)17-23(24(20)30)28-26-21-12-9-10-13-22(21)27-28/h9-10,12-13,16-18,25H,6-8,11,14-15H2,1-5H3/p+1.
What are the key properties of 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium?
3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium has a molecular weight of 474.65 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium is sourced from PubChem (CID 21032507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).