2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate

C40H45N3O10S2 — CID 58165759

About 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate

2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate (PubChem CID 58165759) has the molecular formula C40H45N3O10S2 and a molecular weight of 791.94 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate
• PubChem CID: 58165759
• Molecular Formula: C40H45N3O10S2
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.25
• IUPAC Name: 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N3CCCc4ccc(S(=O)(=O)O)c(c43)C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+]2CCCc3ccc(S(=O)(=O)[O-])c1c32
• InChI: InChI=1S/C40H45N3O10S2/c1-39(2)30(41-24-10-12-26-17-19-28(54(47,48)49)35(39)37(26)41)14-6-4-7-15-31-40(3,23-9-5-8-16-34(46)53-43-32(44)21-22-33(43)45)36-29(55(50,51)52)20-18-27-13-11-25-42(31)38(27)36/h4,6-7,14-15,17-20H,5,8-13,16,21-25H2,1-3H3,(H-,47,48,49,50,51,52)
• InChIKey: YXDLTGOIUAHFAM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 181.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate?

The IUPAC name of 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate (CID 58165759) is 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate?

The canonical SMILES for 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate is CC1(C)C(/C=C/C=C/C=C2/N3CCCc4ccc(S(=O)(=O)O)c(c43)C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+]2CCCc3ccc(S(=O)(=O)[O-])c1c32.

What is the InChIKey of 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate?

The InChIKey is YXDLTGOIUAHFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O10S2/c1-39(2)30(41-24-10-12-26-17-19-28(54(47,48)49)35(39)37(26)41)14-6-4-7-15-31-40(3,23-9-5-8-16-34(46)53-43-32(44)21-22-33(43)45)36-29(55(50,51)52)20-18-27-13-11-25-42(31)38(27)36/h4,6-7,14-15,17-20H,5,8-13,16,21-25H2,1-3H3,(H-,47,48,49,50,51,52).

What are the key properties of 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate?

2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate has a molecular weight of 791.94 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate is sourced from PubChem (CID 58165759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).