2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

C17H33GdN5O7 — CID 85360091

IUPAC2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESNCC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C17H33N5O7.Gd/c18-9-14(23)10-19-1-3-20(11-15(24)25)5-7-22(13-17(28)29)8-6-21(4-2-19)12-16(26)27;/h14,23H,1-13,18H2,(H,24,25)(H,26,27)(H,28,29);
InChIKeyCVIOHQCDXVISFD-UHFFFAOYSA-N
MW576.73 g/mol
LogP-3.22
Rot. Bonds9

About 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (PubChem CID 85360091) has the molecular formula C17H33GdN5O7 and a molecular weight of 576.73 g/mol. Its IUPAC name is 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.

Molecular Properties

Compound Name2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
PubChem CID85360091
Molecular FormulaC17H33GdN5O7
Molecular Weight576.73 g/mol
Exact Mass577.16
IUPAC Name2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESNCC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C17H33N5O7.Gd/c18-9-14(23)10-19-1-3-20(11-15(24)25)5-7-22(13-17(28)29)8-6-21(4-2-19)12-16(26)27;/h14,23H,1-13,18H2,(H,24,25)(H,26,27)(H,28,29);
InChIKeyCVIOHQCDXVISFD-UHFFFAOYSA-N
XLogP-3.22
TPSA171.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid
CID 129236518
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155129344
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
1-amino-3-(azonan-1-yl)propan-2-ol
CID 127001298
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 145325491
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166881958
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20624710
1-[4-(3-amino-2-hydroxypropyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 82023470

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The IUPAC name of 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (CID 85360091) is 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.
What is the SMILES notation for 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The canonical SMILES for 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is NCC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd].
What is the InChIKey of 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The InChIKey is CVIOHQCDXVISFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O7.Gd/c18-9-14(23)10-19-1-3-20(11-15(24)25)5-7-22(13-17(28)29)8-6-21(4-2-19)12-16(26)27;/h14,23H,1-13,18H2,(H,24,25)(H,26,27)(H,28,29);.
What are the key properties of 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium has a molecular weight of 576.73 g/mol, XLogP of -3.22, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is sourced from PubChem (CID 85360091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).