2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium

C17H32GdN4O7 — CID 160654190

IUPAC2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium
SMILESC=O.CC(=O)CN1CCN(CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C16H30N4O6.CH2O.Gd/c1-14(22)10-17-2-3-18(11-15(23)24)4-5-19(12-16(25)26)7-9-20(13-21)8-6-17;1-2;/h21H,2-13H2,1H3,(H,23,24)(H,25,26);1H2;
InChIKeyRKVDOKQSWYJFAP-UHFFFAOYSA-N
MW561.71 g/mol
LogP-2.27
Rot. Bonds7

About 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium

2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium (PubChem CID 160654190) has the molecular formula C17H32GdN4O7 and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium
PubChem CID160654190
Molecular FormulaC17H32GdN4O7
Molecular Weight561.71 g/mol
Exact Mass562.15
IUPAC Name2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium
SMILESC=O.CC(=O)CN1CCN(CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd]
InChIInChI=1S/C16H30N4O6.CH2O.Gd/c1-14(22)10-17-2-3-18(11-15(23)24)4-5-19(12-16(25)26)7-9-20(13-21)8-6-17;1-2;/h21H,2-13H2,1H3,(H,23,24)(H,25,26);1H2;
InChIKeyRKVDOKQSWYJFAP-UHFFFAOYSA-N
XLogP-2.27
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175613740
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate
CID 176713048

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium?
The IUPAC name of 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium (CID 160654190) is 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium?
The canonical SMILES for 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium is C=O.CC(=O)CN1CCN(CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd].
What is the InChIKey of 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium?
The InChIKey is RKVDOKQSWYJFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6.CH2O.Gd/c1-14(22)10-17-2-3-18(11-15(23)24)4-5-19(12-16(25)26)7-9-20(13-21)8-6-17;1-2;/h21H,2-13H2,1H3,(H,23,24)(H,25,26);1H2;.
What are the key properties of 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium?
2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium has a molecular weight of 561.71 g/mol, XLogP of -2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium is sourced from PubChem (CID 160654190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).