sodium 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-sulfonate

C25H21N2NaO8S — CID 77078153

IUPACsodium 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-sulfonate
SMILESO=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C25H22N2O8S.Na/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);/q;+1/p-1
InChIKeyQXKHPYSXPCJSPR-UHFFFAOYSA-M
MW532.51 g/mol
LogP-1.37
Rot. Bonds7

About sodium 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-sulfonate

sodium 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-sulfonate (PubChem CID 77078153) has the molecular formula C25H21N2NaO8S and a molecular weight of 532.51 g/mol. Its IUPAC name is sodium 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-sulfonate.

Molecular Properties

Compound Namesodium 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-sulfonate
PubChem CID77078153
Molecular FormulaC25H21N2NaO8S
Molecular Weight532.51 g/mol
Exact Mass532.09
IUPAC Namesodium 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-sulfonate
SMILESO=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C25H22N2O8S.Na/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);/q;+1/p-1
InChIKeyQXKHPYSXPCJSPR-UHFFFAOYSA-M
XLogP-1.37
TPSA141.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze sodium 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-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 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-sulfonate?
The IUPAC name of sodium 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-sulfonate (CID 77078153) is sodium 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-sulfonate.
What is the SMILES notation for sodium 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-sulfonate?
The canonical SMILES for sodium 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-sulfonate is O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 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-sulfonate?
The InChIKey is QXKHPYSXPCJSPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N2O8S.Na/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);/q;+1/p-1.
What are the key properties of sodium 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-sulfonate?
sodium 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-sulfonate has a molecular weight of 532.51 g/mol, XLogP of -1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 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-sulfonate is sourced from PubChem (CID 77078153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).