sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide

C39H40N3NaO6S2 — CID 159769099

About sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide

sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide (PubChem CID 159769099) has the molecular formula C39H40N3NaO6S2 and a molecular weight of 733.89 g/mol. Its IUPAC name is sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide
• PubChem CID: 159769099
• Molecular Formula: C39H40N3NaO6S2
• Molecular Weight: 733.89 g/mol
• Exact Mass: 733.23
• IUPAC Name: sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide
• SMILES: CCN(Cc1c[c-]ccc1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1.O=S(=O)=O.[Na+]
• InChI: InChI=1S/C39H41N3O3S.Na.O3S/c1-5-41(28-30-11-8-7-9-12-30)36-23-17-33(18-24-36)39(32-15-21-35(22-16-32)40(3)4)34-19-25-37(26-20-34)42(6-2)29-31-13-10-14-38(27-31)46(43,44)45;;1-4(2)3/h7-8,10-27H,5-6,28-29H2,1-4H3,(H,43,44,45);;/q;+1;/p-1
• InChIKey: WVFHAPFRCPYHQJ-UHFFFAOYSA-M
• XLogP: 3.08
• TPSA: 117.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.89
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide?

The IUPAC name of sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide (CID 159769099) is sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide.

What is the SMILES notation for sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide?

The canonical SMILES for sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide is CCN(Cc1c[c-]ccc1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1.O=S(=O)=O.[Na+].

What is the InChIKey of sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide?

The InChIKey is WVFHAPFRCPYHQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H41N3O3S.Na.O3S/c1-5-41(28-30-11-8-7-9-12-30)36-23-17-33(18-24-36)39(32-15-21-35(22-16-32)40(3)4)34-19-25-37(26-20-34)42(6-2)29-31-13-10-14-38(27-31)46(43,44)45;;1-4(2)3/h7-8,10-27H,5-6,28-29H2,1-4H3,(H,43,44,45);;/q;+1;/p-1.

What are the key properties of sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide?

sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide has a molecular weight of 733.89 g/mol, XLogP of 3.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide is sourced from PubChem (CID 159769099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).