dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C35H48N3O2+ — CID 135133875

About dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 135133875) has the molecular formula C35H48N3O2+ and a molecular weight of 542.79 g/mol. Its IUPAC name is dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

• Compound Name: dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• PubChem CID: 135133875
• Molecular Formula: C35H48N3O2+
• Molecular Weight: 542.79 g/mol
• Exact Mass: 542.37
• IUPAC Name: dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• SMILES: CCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C35H48N3O2/c1-5-9-25-36(26-10-6-2)31-21-17-29(18-22-31)35(33-15-13-14-16-34(33)38(39)40)30-19-23-32(24-20-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3/q+1
• InChIKey: IFUGPRLLWTZLFG-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 49.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.79
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The IUPAC name of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 135133875) is dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

What is the SMILES notation for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The canonical SMILES for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccccc2[N+](=O)[O-])cc1.

What is the InChIKey of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The InChIKey is IFUGPRLLWTZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3O2/c1-5-9-25-36(26-10-6-2)31-21-17-29(18-22-31)35(33-15-13-14-16-34(33)38(39)40)30-19-23-32(24-20-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3/q+1.

What are the key properties of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 542.79 g/mol, XLogP of 8.98, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 135133875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).