N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate

C38H32N3O4S- — CID 170839759

About N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate

N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate (PubChem CID 170839759) has the molecular formula C38H32N3O4S- and a molecular weight of 626.76 g/mol. Its IUPAC name is N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate.

Molecular Properties

• Compound Name: N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate
• PubChem CID: 170839759
• Molecular Formula: C38H32N3O4S-
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.21
• IUPAC Name: N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate
• SMILES: Cc1cccc(Nc2ccc(C(=C3C=C[C+](Nc4ccccc4)C=C3)c3ccc(Nc4ccccc4)cc3)cc2)c1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/C38H32N3.H2O4S/c1-28-9-8-14-37(27-28)41-36-25-19-31(20-26-36)38(29-15-21-34(22-16-29)39-32-10-4-2-5-11-32)30-17-23-35(24-18-30)40-33-12-6-3-7-13-33;1-5(2,3)4/h2-27,39-41H,1H3;(H2,1,2,3,4)/q+1;/p-2
• InChIKey: OXSNPVOCHANAEE-UHFFFAOYSA-L
• XLogP: 8.72
• TPSA: 116.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate?

The IUPAC name of N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate (CID 170839759) is N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate.

What is the SMILES notation for N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate?

The canonical SMILES for N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate is Cc1cccc(Nc2ccc(C(=C3C=C[C+](Nc4ccccc4)C=C3)c3ccc(Nc4ccccc4)cc3)cc2)c1.O=S(=O)([O-])[O-].

What is the InChIKey of N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate?

The InChIKey is OXSNPVOCHANAEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H32N3.H2O4S/c1-28-9-8-14-37(27-28)41-36-25-19-31(20-26-36)38(29-15-21-34(22-16-29)39-32-10-4-2-5-11-32)30-17-23-35(24-18-30)40-33-12-6-3-7-13-33;1-5(2,3)4/h2-27,39-41H,1H3;(H2,1,2,3,4)/q+1;/p-2.

What are the key properties of N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate?

N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate has a molecular weight of 626.76 g/mol, XLogP of 8.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate is sourced from PubChem (CID 170839759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).