calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C18H32CaN4O9 — CID 140514241

IUPACcalcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.[Ca+2]
InChIInChI=1S/C18H34N4O9.Ca/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+2/p-2
InChIKeyGCLKDXFGQNCFQW-UHFFFAOYSA-L
MW488.55 g/mol
LogP-6.87
Rot. Bonds10

About calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 140514241) has the molecular formula C18H32CaN4O9 and a molecular weight of 488.55 g/mol. Its IUPAC name is calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namecalcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID140514241
Molecular FormulaC18H32CaN4O9
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Namecalcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.[Ca+2]
InChIInChI=1S/C18H34N4O9.Ca/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+2/p-2
InChIKeyGCLKDXFGQNCFQW-UHFFFAOYSA-L
XLogP-6.87
TPSA191.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 5-6.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 140514241) is calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1.[Ca+2].
What is the InChIKey of calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is GCLKDXFGQNCFQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34N4O9.Ca/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+2/p-2.
What are the key properties of calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 488.55 g/mol, XLogP of -6.87, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 140514241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).