trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C16H25N4Na3O8 — CID 134715404

IUPACtrisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H28N4O8.3Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3
InChIKeyFNFKMZYDWDSFIP-UHFFFAOYSA-K
MW470.37 g/mol
LogP-15.45
Rot. Bonds8

About trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 134715404) has the molecular formula C16H25N4Na3O8 and a molecular weight of 470.37 g/mol. Its IUPAC name is trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametrisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID134715404
Molecular FormulaC16H25N4Na3O8
Molecular Weight470.37 g/mol
Exact Mass470.14
IUPAC Nametrisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H28N4O8.3Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3
InChIKeyFNFKMZYDWDSFIP-UHFFFAOYSA-K
XLogP-15.45
TPSA170.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 5-15.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
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-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
CID 157263533
CID 157263533
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 173163697

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 134715404) is trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is FNFKMZYDWDSFIP-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H28N4O8.3Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 470.37 g/mol, XLogP of -15.45, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 134715404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).