calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate

C20H34CaN5NaO10 — CID 73415814

IUPACcalcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate
SMILESCOCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+]
InChIInChI=1S/C20H37N5O10.Ca.Na/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);;/q;+2;+1/p-3
InChIKeySQWPPESXJVQAIB-UHFFFAOYSA-K
MW567.59 g/mol
LogP-10.71
Rot. Bonds22

About calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate

calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate (PubChem CID 73415814) has the molecular formula C20H34CaN5NaO10 and a molecular weight of 567.59 g/mol. Its IUPAC name is calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Namecalcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate
PubChem CID73415814
Molecular FormulaC20H34CaN5NaO10
Molecular Weight567.59 g/mol
Exact Mass567.18
IUPAC Namecalcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate
SMILESCOCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+]
InChIInChI=1S/C20H37N5O10.Ca.Na/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);;/q;+2;+1/p-3
InChIKeySQWPPESXJVQAIB-UHFFFAOYSA-K
XLogP-10.71
TPSA206.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 5-10.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Gadoversetamide
CID 444013
Versetamide
CID 60806
N,N-Bis(2-((carboxymethyl)((methylcarbamoyl)methyl)amino)ethyl)glycinato(3-)calciate(1-)
CID 76958486
Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
CID 10906130
Calciate(1-), (5,8-bis((carboxy-kappaO)methyl)-11-(2-(methylamino)-2-oxoethyl)-3-oxo-2,5,8,11-tetraazatridecan-13-oato(3-)-kappaN5,kappaN8,kappaN11,kappaO13)-, sodium (1:1)
CID 164319
CID 129720379
CID 129720379
Caldiamide sodium
CID 23724862
Methyl 2-[[2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]acetyl]amino]acetate;hydrochloride
CID 70695833
Glycine, glycylglycylglycyl-, ethyl ester
CID 410526
Diethyl 4,5,10,11-tetraoxo-3,6,9,12-tetraazatetradecanedioate
CID 89761231
Ethyl 2-[7-(2-ethoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 393880
CID 9979283
CID 9979283

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate?
The IUPAC name of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate (CID 73415814) is calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate?
The canonical SMILES for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate is COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate?
The InChIKey is SQWPPESXJVQAIB-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H37N5O10.Ca.Na/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);;/q;+2;+1/p-3.
What are the key properties of calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate?
calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate has a molecular weight of 567.59 g/mol, XLogP of -10.71, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 73415814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).