calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)

C34H60CaN4O12+2 — CID 101280710

About calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)

calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) (PubChem CID 101280710) has the molecular formula C34H60CaN4O12+2 and a molecular weight of 756.95 g/mol. Its IUPAC name is calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate).

Molecular Properties

• Compound Name: calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
• PubChem CID: 101280710
• Molecular Formula: C34H60CaN4O12+2
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.38
• IUPAC Name: calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
• SMILES: C=CCCCCC(=O)NCC[N+](CCO)(C(C)C(=O)[O-])C(C)C(=O)O.C=CCCCCC(=O)NCC[N+](CCO)(C(C)C(=O)[O-])C(C)C(=O)O.[Ca+2]
• InChI: InChI=1S/2C17H30N2O6.Ca/c2*1-4-5-6-7-8-15(21)18-9-10-19(11-12-20,13(2)16(22)23)14(3)17(24)25;/h2*4,13-14,20H,1,5-12H2,2-3H3,(H2-,18,21,22,23,24,25);/q;;+2
• InChIKey: WHIQJHYXTXUADV-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 253.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)?

The IUPAC name of calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) (CID 101280710) is calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate).

What is the SMILES notation for calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)?

The canonical SMILES for calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) is C=CCCCCC(=O)NCC[N+](CCO)(C(C)C(=O)[O-])C(C)C(=O)O.C=CCCCCC(=O)NCC[N+](CCO)(C(C)C(=O)[O-])C(C)C(=O)O.[Ca+2].

What is the InChIKey of calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)?

The InChIKey is WHIQJHYXTXUADV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H30N2O6.Ca/c2*1-4-5-6-7-8-15(21)18-9-10-19(11-12-20,13(2)16(22)23)14(3)17(24)25;/h2*4,13-14,20H,1,5-12H2,2-3H3,(H2-,18,21,22,23,24,25);/q;;+2.

What are the key properties of calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)?

calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) has a molecular weight of 756.95 g/mol, XLogP of -1.84, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate) is sourced from PubChem (CID 101280710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).