4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid

C41H43N4O8S2+ — CID 157208643

IUPAC4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCC(=O)Nc1c(C)cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(NC(C)=O)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c1C
InChIInChI=1S/C41H42N4O8S2/c1-22-19-24(3)40(26(5)38(22)42-28(7)46)44-32-13-9-30(10-14-32)37(35-18-17-34(54(48,49)50)21-36(35)55(51,52)53)31-11-15-33(16-12-31)45-41-25(4)20-23(2)39(27(41)6)43-29(8)47/h9-21,44-45H,1-8H3,(H3-,42,43,46,47,48,49,50,51,52,53)/p+1
InChIKeyVRLVHVYVWOAWRC-UHFFFAOYSA-O
MW783.95 g/mol
LogP8.45
Rot. Bonds11

About 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid

4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid (PubChem CID 157208643) has the molecular formula C41H43N4O8S2+ and a molecular weight of 783.95 g/mol. Its IUPAC name is 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
PubChem CID157208643
Molecular FormulaC41H43N4O8S2+
Molecular Weight783.95 g/mol
Exact Mass783.25
IUPAC Name4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCC(=O)Nc1c(C)cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(NC(C)=O)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c1C
InChIInChI=1S/C41H42N4O8S2/c1-22-19-24(3)40(26(5)38(22)42-28(7)46)44-32-13-9-30(10-14-32)37(35-18-17-34(54(48,49)50)21-36(35)55(51,52)53)31-11-15-33(16-12-31)45-41-25(4)20-23(2)39(27(41)6)43-29(8)47/h9-21,44-45H,1-8H3,(H3-,42,43,46,47,48,49,50,51,52,53)/p+1
InChIKeyVRLVHVYVWOAWRC-UHFFFAOYSA-O
XLogP8.45
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.95
LogP ≤ 58.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid (CID 157208643) is 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid is CC(=O)Nc1c(C)cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(NC(C)=O)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c1C.
What is the InChIKey of 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The InChIKey is VRLVHVYVWOAWRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H42N4O8S2/c1-22-19-24(3)40(26(5)38(22)42-28(7)46)44-32-13-9-30(10-14-32)37(35-18-17-34(54(48,49)50)21-36(35)55(51,52)53)31-11-15-33(16-12-31)45-41-25(4)20-23(2)39(27(41)6)43-29(8)47/h9-21,44-45H,1-8H3,(H3-,42,43,46,47,48,49,50,51,52,53)/p+1.
What are the key properties of 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid has a molecular weight of 783.95 g/mol, XLogP of 8.45, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 157208643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).