Acid Violet 49

C39H41N3NaO6S2 — CID 131849478

IUPAC—
SMILESCCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na]
InChIInChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);
InChIKeyWTIXYDSCBZQJIC-UHFFFAOYSA-N
MW734.90 g/mol
LogP6.15
Rot. Bonds12

About Acid Violet 49

Acid Violet 49 (PubChem CID 131849478) has the molecular formula C39H41N3NaO6S2 and a molecular weight of 734.90 g/mol.

Molecular Properties

Compound NameAcid Violet 49
PubChem CID131849478
Molecular FormulaC39H41N3NaO6S2
Molecular Weight734.90 g/mol
Exact Mass734.23
IUPAC Name—
SMILESCCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na]
InChIInChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);
InChIKeyWTIXYDSCBZQJIC-UHFFFAOYSA-N
XLogP6.15
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Acid Violet 49?
The IUPAC name of Acid Violet 49 (CID 131849478) is not available.
What is the SMILES notation for Acid Violet 49?
The canonical SMILES for Acid Violet 49 is CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na].
What is the InChIKey of Acid Violet 49?
The InChIKey is WTIXYDSCBZQJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);.
What are the key properties of Acid Violet 49?
Acid Violet 49 has a molecular weight of 734.90 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Acid Violet 49 is sourced from PubChem (CID 131849478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).