2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)

C26H48GdN7O14 — CID 138397469

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Gd+3]
InChIInChI=1S/C14H23N3O10.2C6H14N2O2.Gd/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;2*7-4-2-1-3-5(8)6(9)10;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*5H,1-4,7-8H2,(H,9,10);/q;;;+3/p-3/t;2*5-;/m.00./s1
InChIKeyDHOGWGAORJVNIT-HVCNBBNHSA-K
MW839.95 g/mol
LogP-7.63
Rot. Bonds26

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+) (PubChem CID 138397469) has the molecular formula C26H48GdN7O14 and a molecular weight of 839.95 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+).

Molecular Properties

Compound Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)
PubChem CID138397469
Molecular FormulaC26H48GdN7O14
Molecular Weight839.95 g/mol
Exact Mass840.25
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Gd+3]
InChIInChI=1S/C14H23N3O10.2C6H14N2O2.Gd/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;2*7-4-2-1-3-5(8)6(9)10;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*5H,1-4,7-8H2,(H,9,10);/q;;;+3/p-3/t;2*5-;/m.00./s1
InChIKeyDHOGWGAORJVNIT-HVCNBBNHSA-K
XLogP-7.63
TPSA383.39 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 5-7.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid
CID 87708829
calcium;(2S)-2,6-diaminohexanoic acid;carbonate
CID 162223236
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
magnesium;butanedioate;2,6-diaminohexanoic acid
CID 19961328
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2,13-diaminotridecanoic acid
CID 141414897
sodium 2,6-diaminohexanoic acid
CID 18320454

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+) (CID 138397469) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+).
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+) is NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Gd+3].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)?
The InChIKey is DHOGWGAORJVNIT-HVCNBBNHSA-K. The full InChI is InChI=1S/C14H23N3O10.2C6H14N2O2.Gd/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;2*7-4-2-1-3-5(8)6(9)10;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*5H,1-4,7-8H2,(H,9,10);/q;;;+3/p-3/t;2*5-;/m.00./s1.
What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)?
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+) has a molecular weight of 839.95 g/mol, XLogP of -7.63, 26 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+) is sourced from PubChem (CID 138397469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).