bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate

C56H72N6O8S — CID 57358819

About bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate

bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate (PubChem CID 57358819) has the molecular formula C56H72N6O8S and a molecular weight of 989.29 g/mol. Its IUPAC name is bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate.

Molecular Properties

• Compound Name: bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate
• PubChem CID: 57358819
• Molecular Formula: C56H72N6O8S
• Molecular Weight: 989.29 g/mol
• Exact Mass: 988.51
• IUPAC Name: bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate
• SMILES: Cc1ccc(N(CCO)CCO)cc1C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1.Cc1ccc(N(CCO)CCO)cc1C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C28H36N3O2.H2O4S/c2*1-21-6-11-26(31(16-18-32)17-19-33)20-27(21)28(22-7-12-24(13-8-22)29(2)3)23-9-14-25(15-10-23)30(4)5;1-5(2,3)4/h2*6-15,20,32-33H,16-19H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2
• InChIKey: FXWOGNUMNUXFRM-UHFFFAOYSA-L
• XLogP: 5.65
• TPSA: 180.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.29
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate?

The IUPAC name of bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate (CID 57358819) is bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate.

What is the SMILES notation for bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate?

The canonical SMILES for bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate is Cc1ccc(N(CCO)CCO)cc1C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1.Cc1ccc(N(CCO)CCO)cc1C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1.O=S(=O)([O-])[O-].

What is the InChIKey of bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate?

The InChIKey is FXWOGNUMNUXFRM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H36N3O2.H2O4S/c2*1-21-6-11-26(31(16-18-32)17-19-33)20-27(21)28(22-7-12-24(13-8-22)29(2)3)23-9-14-25(15-10-23)30(4)5;1-5(2,3)4/h2*6-15,20,32-33H,16-19H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2.

What are the key properties of bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate?

bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate has a molecular weight of 989.29 g/mol, XLogP of 5.65, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate is sourced from PubChem (CID 57358819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).