Ca-DTPA

C14H23CaN3O10 — CID 86735184

IUPAC—
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Ca]
InChIInChI=1S/C14H23N3O10.Ca/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);
InChIKeyQXJLCAVNJMCFTH-UHFFFAOYSA-N
MW433.43 g/mol
LogP-3.07
Rot. Bonds16

About Ca-DTPA

Ca-DTPA (PubChem CID 86735184) has the molecular formula C14H23CaN3O10 and a molecular weight of 433.43 g/mol.

Molecular Properties

Compound NameCa-DTPA
PubChem CID86735184
Molecular FormulaC14H23CaN3O10
Molecular Weight433.43 g/mol
Exact Mass433.10
IUPAC Name—
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Ca]
InChIInChI=1S/C14H23N3O10.Ca/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);
InChIKeyQXJLCAVNJMCFTH-UHFFFAOYSA-N
XLogP-3.07
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 5-3.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ca-DTPA?
The IUPAC name of Ca-DTPA (CID 86735184) is not available.
What is the SMILES notation for Ca-DTPA?
The canonical SMILES for Ca-DTPA is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Ca].
What is the InChIKey of Ca-DTPA?
The InChIKey is QXJLCAVNJMCFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O10.Ca/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);.
What are the key properties of Ca-DTPA?
Ca-DTPA has a molecular weight of 433.43 g/mol, XLogP of -3.07, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ca-DTPA is sourced from PubChem (CID 86735184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).