4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate

C30H32N2O2 — CID 100988800

About 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate

4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate (PubChem CID 100988800) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate
• PubChem CID: 100988800
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCCN(c1ccc(C)cc1)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](C)C)C=C3)C2=O)cc1
• InChI: InChI=1S/C30H32N2O2/c1-5-6-7-20-32(25-14-8-21(2)9-15-25)26-18-12-23(13-19-26)28-29(33)27(30(28)34)22-10-16-24(17-11-22)31(3)4/h8-19H,5-7,20H2,1-4H3
• InChIKey: VHRXFCBECFIRTJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate (CID 100988800) is 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate is CCCCCN(c1ccc(C)cc1)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](C)C)C=C3)C2=O)cc1.

What is the InChIKey of 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate?

The InChIKey is VHRXFCBECFIRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-5-6-7-20-32(25-14-8-21(2)9-15-25)26-18-12-23(13-19-26)28-29(33)27(30(28)34)22-10-16-24(17-11-22)31(3)4/h8-19H,5-7,20H2,1-4H3.

What are the key properties of 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate?

4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 452.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 100988800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).