4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid

C57H74N6O8S2 — CID 129025645

IUPAC4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(NC(=O)C5CC(C)(C)NC(C)(C)C5)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c(C)c1NC(=O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C57H74N6O8S2/c1-32-25-34(3)50(60-52(64)40-28-54(7,8)62-55(9,10)29-40)36(5)48(32)58-42-19-15-38(16-20-42)47(45-24-23-44(72(66,67)68)27-46(45)73(69,70)71)39-17-21-43(22-18-39)59-49-33(2)26-35(4)51(37(49)6)61-53(65)41-30-56(11,12)63-57(13,14)31-41/h15-27,40-41,47,58-59,62-63H,28-31H2,1-14H3,(H,60,64)(H,61,65)(H,66,67,68)(H,69,70,71)
InChIKeyHPJZVXVKZORALW-UHFFFAOYSA-N
MW1035.39 g/mol
LogP11.69
Rot. Bonds13

About 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid

4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid (PubChem CID 129025645) has the molecular formula C57H74N6O8S2 and a molecular weight of 1035.39 g/mol. Its IUPAC name is 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid
PubChem CID129025645
Molecular FormulaC57H74N6O8S2
Molecular Weight1035.39 g/mol
Exact Mass1034.50
IUPAC Name4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(NC(=O)C5CC(C)(C)NC(C)(C)C5)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c(C)c1NC(=O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C57H74N6O8S2/c1-32-25-34(3)50(60-52(64)40-28-54(7,8)62-55(9,10)29-40)36(5)48(32)58-42-19-15-38(16-20-42)47(45-24-23-44(72(66,67)68)27-46(45)73(69,70)71)39-17-21-43(22-18-39)59-49-33(2)26-35(4)51(37(49)6)61-53(65)41-30-56(11,12)63-57(13,14)31-41/h15-27,40-41,47,58-59,62-63H,28-31H2,1-14H3,(H,60,64)(H,61,65)(H,66,67,68)(H,69,70,71)
InChIKeyHPJZVXVKZORALW-UHFFFAOYSA-N
XLogP11.69
TPSA215.06 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.39
LogP ≤ 511.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid (CID 129025645) is 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid is Cc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(NC(=O)C5CC(C)(C)NC(C)(C)C5)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c(C)c1NC(=O)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid?
The InChIKey is HPJZVXVKZORALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74N6O8S2/c1-32-25-34(3)50(60-52(64)40-28-54(7,8)62-55(9,10)29-40)36(5)48(32)58-42-19-15-38(16-20-42)47(45-24-23-44(72(66,67)68)27-46(45)73(69,70)71)39-17-21-43(22-18-39)59-49-33(2)26-35(4)51(37(49)6)61-53(65)41-30-56(11,12)63-57(13,14)31-41/h15-27,40-41,47,58-59,62-63H,28-31H2,1-14H3,(H,60,64)(H,61,65)(H,66,67,68)(H,69,70,71).
What are the key properties of 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid?
4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid has a molecular weight of 1035.39 g/mol, XLogP of 11.69, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 129025645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).