dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium

C32H45N2O6+ — CID 146301706

About dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 146301706) has the molecular formula C32H45N2O6+ and a molecular weight of 553.72 g/mol. Its IUPAC name is dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

• Compound Name: dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium
• PubChem CID: 146301706
• Molecular Formula: C32H45N2O6+
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.33
• IUPAC Name: dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium
• SMILES: CCCCN(CCCC)c1cc(O)c(C2=C(O)C(=C3C(O)=CC(=[N+](CCCC)CCCC)C=C3O)C2=O)c(O)c1
• InChI: InChI=1S/C32H44N2O6/c1-5-9-13-33(14-10-6-2)21-17-23(35)27(24(36)18-21)29-31(39)30(32(29)40)28-25(37)19-22(20-26(28)38)34(15-11-7-3)16-12-8-4/h17-20H,5-16H2,1-4H3,(H4,35,36,37,38,39,40)/p+1
• InChIKey: HLJJBSZIPRLLSC-UHFFFAOYSA-O
• XLogP: 6.60
• TPSA: 124.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium?

The IUPAC name of dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium (CID 146301706) is dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium.

What is the SMILES notation for dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium?

The canonical SMILES for dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium is CCCCN(CCCC)c1cc(O)c(C2=C(O)C(=C3C(O)=CC(=[N+](CCCC)CCCC)C=C3O)C2=O)c(O)c1.

What is the InChIKey of dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium?

The InChIKey is HLJJBSZIPRLLSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44N2O6/c1-5-9-13-33(14-10-6-2)21-17-23(35)27(24(36)18-21)29-31(39)30(32(29)40)28-25(37)19-22(20-26(28)38)34(15-11-7-3)16-12-8-4/h17-20H,5-16H2,1-4H3,(H4,35,36,37,38,39,40)/p+1.

What are the key properties of dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium?

dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 553.72 g/mol, XLogP of 6.60, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 146301706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).