2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid

C46H56N4O3S — CID 126765508

IUPAC2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid
SMILESCCN(Cc1ccccc1)c1ccc(C(c2ccc(N(CC)Cc3ccccc3)cc2)c2ccc(NC3CC(C)(C)NC(C)(C)C3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C46H56N4O3S/c1-7-49(32-34-15-11-9-12-16-34)40-24-19-36(20-25-40)44(37-21-26-41(27-22-37)50(8-2)33-35-17-13-10-14-18-35)42-28-23-38(29-43(42)54(51,52)53)47-39-30-45(3,4)48-46(5,6)31-39/h9-29,39,44,47-48H,7-8,30-33H2,1-6H3,(H,51,52,53)
InChIKeyYNUDUCXZCMDURQ-UHFFFAOYSA-N
MW745.05 g/mol
LogP9.89
Rot. Bonds14

About 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid

2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid (PubChem CID 126765508) has the molecular formula C46H56N4O3S and a molecular weight of 745.05 g/mol. Its IUPAC name is 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid
PubChem CID126765508
Molecular FormulaC46H56N4O3S
Molecular Weight745.05 g/mol
Exact Mass744.41
IUPAC Name2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid
SMILESCCN(Cc1ccccc1)c1ccc(C(c2ccc(N(CC)Cc3ccccc3)cc2)c2ccc(NC3CC(C)(C)NC(C)(C)C3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C46H56N4O3S/c1-7-49(32-34-15-11-9-12-16-34)40-24-19-36(20-25-40)44(37-21-26-41(27-22-37)50(8-2)33-35-17-13-10-14-18-35)42-28-23-38(29-43(42)54(51,52)53)47-39-30-45(3,4)48-46(5,6)31-39/h9-29,39,44,47-48H,7-8,30-33H2,1-6H3,(H,51,52,53)
InChIKeyYNUDUCXZCMDURQ-UHFFFAOYSA-N
XLogP9.89
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.05
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid with MolForge

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Related Compounds

disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
CID 57413636
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline
CID 58133446
1-[4-[benzyl(ethyl)amino]phenyl]-3-phenylurea
CID 112982864
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
methyl N-[4-[benzyl(ethyl)amino]phenyl]carbamate
CID 112982866
1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831949
SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)
CID 126959941
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[benzyl(ethyl)amino]benzamide
CID 119458968
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 89077880
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid?
The IUPAC name of 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid (CID 126765508) is 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid?
The canonical SMILES for 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid is CCN(Cc1ccccc1)c1ccc(C(c2ccc(N(CC)Cc3ccccc3)cc2)c2ccc(NC3CC(C)(C)NC(C)(C)C3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid?
The InChIKey is YNUDUCXZCMDURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O3S/c1-7-49(32-34-15-11-9-12-16-34)40-24-19-36(20-25-40)44(37-21-26-41(27-22-37)50(8-2)33-35-17-13-10-14-18-35)42-28-23-38(29-43(42)54(51,52)53)47-39-30-45(3,4)48-46(5,6)31-39/h9-29,39,44,47-48H,7-8,30-33H2,1-6H3,(H,51,52,53).
What are the key properties of 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid?
2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid has a molecular weight of 745.05 g/mol, XLogP of 9.89, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 126765508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).