3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide

C121H178BrIN20O11S — CID 159617647

IUPAC3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide
SMILESCCCCCCCC[N+](CC)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCN(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.[Br-].[I-]
InChIInChI=1S/C34H53N5O2.2C27H39N5O2.C26H37N5O2.C7H8O3S.BrH.HI/c1-7-10-11-12-13-16-23-39(8-2,9-3)24-17-22-35-32(40)21-20-27-25-28(34(4,5)6)33(41)31(26-27)38-36-29-18-14-15-19-30(29)37-38;2*1-7-32(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;1-6-30(7-2)16-10-15-27-24(32)14-13-19-17-20(26(3,4)5)25(33)23(18-19)31-28-21-11-8-9-12-22(21)29-31;1-6-2-4-7(5-3-6)11(8,9)10;;/h14-15,18-19,25-26H,7-13,16-17,20-24H2,1-6H3,(H-,35,40,41);2*9-10,12-13,18-19H,7-8,11,14-17H2,1-6H3,(H-,28,33,34);8-9,11-12,17-18,33H,6-7,10,13-16H2,1-5H3,(H,27,32);2-5H,1H3,(H,8,9,10);2*1H
InChIKeyGTLAYTGXNYYHQB-UHFFFAOYSA-N
MW2327.76 g/mol
LogP14.89
Rot. Bonds48

About 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide

3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide (PubChem CID 159617647) has the molecular formula C121H178BrIN20O11S and a molecular weight of 2327.76 g/mol. Its IUPAC name is 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide.

Molecular Properties

Compound Name3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide
PubChem CID159617647
Molecular FormulaC121H178BrIN20O11S
Molecular Weight2327.76 g/mol
Exact Mass2325.19
IUPAC Name3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide
SMILESCCCCCCCC[N+](CC)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCN(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.[Br-].[I-]
InChIInChI=1S/C34H53N5O2.2C27H39N5O2.C26H37N5O2.C7H8O3S.BrH.HI/c1-7-10-11-12-13-16-23-39(8-2,9-3)24-17-22-35-32(40)21-20-27-25-28(34(4,5)6)33(41)31(26-27)38-36-29-18-14-15-19-30(29)37-38;2*1-7-32(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;1-6-30(7-2)16-10-15-27-24(32)14-13-19-17-20(26(3,4)5)25(33)23(18-19)31-28-21-11-8-9-12-22(21)29-31;1-6-2-4-7(5-3-6)11(8,9)10;;/h14-15,18-19,25-26H,7-13,16-17,20-24H2,1-6H3,(H-,35,40,41);2*9-10,12-13,18-19H,7-8,11,14-17H2,1-6H3,(H-,28,33,34);8-9,11-12,17-18,33H,6-7,10,13-16H2,1-5H3,(H,27,32);2-5H,1H3,(H,8,9,10);2*1H
InChIKeyGTLAYTGXNYYHQB-UHFFFAOYSA-N
XLogP14.89
TPSA380.60 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002327.76
LogP ≤ 514.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide with MolForge

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Related Compounds

3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 19022013
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 88604343
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
CID 139839046
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide?
The IUPAC name of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide (CID 159617647) is 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide.
What is the SMILES notation for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide?
The canonical SMILES for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide is CCCCCCCC[N+](CC)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCN(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC[N+](C)(CC)CCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.[Br-].[I-].
What is the InChIKey of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide?
The InChIKey is GTLAYTGXNYYHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O2.2C27H39N5O2.C26H37N5O2.C7H8O3S.BrH.HI/c1-7-10-11-12-13-16-23-39(8-2,9-3)24-17-22-35-32(40)21-20-27-25-28(34(4,5)6)33(41)31(26-27)38-36-29-18-14-15-19-30(29)37-38;2*1-7-32(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;1-6-30(7-2)16-10-15-27-24(32)14-13-19-17-20(26(3,4)5)25(33)23(18-19)31-28-21-11-8-9-12-22(21)29-31;1-6-2-4-7(5-3-6)11(8,9)10;;/h14-15,18-19,25-26H,7-13,16-17,20-24H2,1-6H3,(H-,35,40,41);2*9-10,12-13,18-19H,7-8,11,14-17H2,1-6H3,(H-,28,33,34);8-9,11-12,17-18,33H,6-7,10,13-16H2,1-5H3,(H,27,32);2-5H,1H3,(H,8,9,10);2*1H.
What are the key properties of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide?
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide has a molecular weight of 2327.76 g/mol, XLogP of 14.89, 48 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(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-octylazanium;4-methylbenzenesulfonate;bromide;iodide is sourced from PubChem (CID 159617647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).