tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride

C26H36Ca3N2O12 — CID 173003249

About tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride

tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride (PubChem CID 173003249) has the molecular formula C26H36Ca3N2O12 and a molecular weight of 688.81 g/mol. Its IUPAC name is tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride.

Molecular Properties

• Compound Name: tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride
• PubChem CID: 173003249
• Molecular Formula: C26H36Ca3N2O12
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.11
• IUPAC Name: tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride
• SMILES: O=C(O)C=CC(CCCCN1C(=O)C=CC1=O)C(=O)O.O=C(O)C=CC(CCCCN1C(=O)C=CC1=O)C(=O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
• InChI: InChI=1S/2C13H15NO6.3Ca.6H/c2*15-10-5-6-11(16)14(10)8-2-1-3-9(13(19)20)4-7-12(17)18;;;;;;;;;/h2*4-7,9H,1-3,8H2,(H,17,18)(H,19,20);;;;;;;;;/q;;3*+2;6*-1
• InChIKey: GNRUUKPUESSLER-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 223.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.81
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride?

The IUPAC name of tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride (CID 173003249) is tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride.

What is the SMILES notation for tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride?

The canonical SMILES for tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride is O=C(O)C=CC(CCCCN1C(=O)C=CC1=O)C(=O)O.O=C(O)C=CC(CCCCN1C(=O)C=CC1=O)C(=O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].

What is the InChIKey of tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride?

The InChIKey is GNRUUKPUESSLER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15NO6.3Ca.6H/c2*15-10-5-6-11(16)14(10)8-2-1-3-9(13(19)20)4-7-12(17)18;;;;;;;;;/h2*4-7,9H,1-3,8H2,(H,17,18)(H,19,20);;;;;;;;;/q;;3*+2;6*-1.

What are the key properties of tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride?

tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride has a molecular weight of 688.81 g/mol, XLogP of 0.38, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tricalcium;bis(4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid);hydride is sourced from PubChem (CID 173003249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).