(2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate

C40H46N3O4+ — CID 76691178

About (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate (PubChem CID 76691178) has the molecular formula C40H46N3O4+ and a molecular weight of 632.83 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate
• PubChem CID: 76691178
• Molecular Formula: C40H46N3O4+
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.35
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate
• SMILES: CC1(C)C(C=CC=CC=C2N3CCCc4cccc(c43)C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+]2CCCc3cccc1c32
• InChI: InChI=1S/C40H46N3O4/c1-39(2)30-18-10-14-28-16-12-26-41(37(28)30)32(39)20-6-4-7-21-33-40(3,31-19-11-15-29-17-13-27-42(33)38(29)31)25-9-5-8-22-36(46)47-43-34(44)23-24-35(43)45/h4,6-7,10-11,14-15,18-21H,5,8-9,12-13,16-17,22-27H2,1-3H3/q+1
• InChIKey: WPSCIHYVDQNKRF-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 69.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate (CID 76691178) is (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate is CC1(C)C(C=CC=CC=C2N3CCCc4cccc(c43)C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+]2CCCc3cccc1c32.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate?

The InChIKey is WPSCIHYVDQNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N3O4/c1-39(2)30-18-10-14-28-16-12-26-41(37(28)30)32(39)20-6-4-7-21-33-40(3,31-19-11-15-29-17-13-27-42(33)38(29)31)25-9-5-8-22-36(46)47-43-34(44)23-24-35(43)45/h4,6-7,10-11,14-15,18-21H,5,8-9,12-13,16-17,22-27H2,1-3H3/q+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate has a molecular weight of 632.83 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate is sourced from PubChem (CID 76691178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).