2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium

C22H45N5O7Y-2 — CID 162738248

IUPAC2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium
SMILESCCC.CCC.[NH-]CCN(C[C-]=O)CCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O.[Y]
InChIInChI=1S/C16H29N5O7.2C3H8.Y/c17-1-3-19(9-10-22)5-6-21(13-16(27)28)8-7-20(12-15(25)26)4-2-18-11-14(23)24;2*1-3-2;/h17-18H,1-9,11-13H2,(H,23,24)(H,25,26)(H,27,28);2*3H2,1-2H3;/q-2;;;
InChIKeyRRDZXTVKUCPYRV-UHFFFAOYSA-N
MW580.54 g/mol
LogP0.73
Rot. Bonds19

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium (PubChem CID 162738248) has the molecular formula C22H45N5O7Y-2 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium
PubChem CID162738248
Molecular FormulaC22H45N5O7Y-2
Molecular Weight580.54 g/mol
Exact Mass580.24
IUPAC Name2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium
SMILESCCC.CCC.[NH-]CCN(C[C-]=O)CCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O.[Y]
InChIInChI=1S/C16H29N5O7.2C3H8.Y/c17-1-3-19(9-10-22)5-6-21(13-16(27)28)8-7-20(12-15(25)26)4-2-18-11-14(23)24;2*1-3-2;/h17-18H,1-9,11-13H2,(H,23,24)(H,25,26)(H,27,28);2*3H2,1-2H3;/q-2;;;
InChIKeyRRDZXTVKUCPYRV-UHFFFAOYSA-N
XLogP0.73
TPSA174.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethylamino]acetic acid
CID 89045001
2-[2-[carboxymethyl(propyl)amino]ethylamino]acetic acid
CID 143929196
2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid
CID 163564559
2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2-methylpropyl)amino]ethylamino]acetic acid
CID 163563898
3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
CID 130195991
2-[2-[2-[tert-butyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
CID 163915904
2-[2-[carboxymethyl(2-oxopropyl)amino]ethylamino]acetic acid
CID 89065642
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(ethylamino)ethyl]amino]ethyl]amino]ethyl-ethylamino]acetic acid
CID 175812978
2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid
CID 122518440
2-[butyl-[2-(butylamino)ethyl]amino]acetic acid
CID 102514170
2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid
CID 174336280

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium?
The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium (CID 162738248) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium is CCC.CCC.[NH-]CCN(C[C-]=O)CCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O.[Y].
What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium?
The InChIKey is RRDZXTVKUCPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7.2C3H8.Y/c17-1-3-19(9-10-22)5-6-21(13-16(27)28)8-7-20(12-15(25)26)4-2-18-11-14(23)24;2*1-3-2;/h17-18H,1-9,11-13H2,(H,23,24)(H,25,26)(H,27,28);2*3H2,1-2H3;/q-2;;;.
What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium?
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium has a molecular weight of 580.54 g/mol, XLogP of 0.73, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylazanide;propane;yttrium is sourced from PubChem (CID 162738248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).