1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C25H22N2O8S — CID 77078154

IUPAC1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C25H22N2O8S/c28-22(11-5-6-12-24(30)35-27-23(29)15-21(25(27)31)36(32,33)34)26-16-19-9-2-1-7-17(19)13-14-18-8-3-4-10-20(18)26/h1-4,7-10,21H,5-6,11-12,15-16H2,(H,32,33,34)
InChIKeyMYURKGWESBEECH-UHFFFAOYSA-N
MW510.52 g/mol
LogP1.97
Rot. Bonds7

About 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 77078154) has the molecular formula C25H22N2O8S and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID77078154
Molecular FormulaC25H22N2O8S
Molecular Weight510.52 g/mol
Exact Mass510.11
IUPAC Name1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C25H22N2O8S/c28-22(11-5-6-12-24(30)35-27-23(29)15-21(25(27)31)36(32,33)34)26-16-19-9-2-1-7-17(19)13-14-18-8-3-4-10-20(18)26/h1-4,7-10,21H,5-6,11-12,15-16H2,(H,32,33,34)
InChIKeyMYURKGWESBEECH-UHFFFAOYSA-N
XLogP1.97
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 77078154) is 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is MYURKGWESBEECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O8S/c28-22(11-5-6-12-24(30)35-27-23(29)15-21(25(27)31)36(32,33)34)26-16-19-9-2-1-7-17(19)13-14-18-8-3-4-10-20(18)26/h1-4,7-10,21H,5-6,11-12,15-16H2,(H,32,33,34).
What are the key properties of 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 510.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 77078154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).