2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H34N4O6 — CID 57277567

IUPAC2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[3H]N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OCCCC)CC1([3H])[3H]
InChIInChI=1S/C18H34N4O6/c1-2-3-12-28-18(27)15-21-7-5-19-4-6-20(13-16(23)24)8-10-22(11-9-21)14-17(25)26/h19H,2-15H2,1H3,(H,23,24)(H,25,26)/i5T2/hT
InChIKeyAGLKFWVJYCSFSY-AYSYXMBFSA-N
MW408.52 g/mol
LogP-0.99
Rot. Bonds9

About 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 57277567) has the molecular formula C18H34N4O6 and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID57277567
Molecular FormulaC18H34N4O6
Molecular Weight408.52 g/mol
Exact Mass408.27
IUPAC Name2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[3H]N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OCCCC)CC1([3H])[3H]
InChIInChI=1S/C18H34N4O6/c1-2-3-12-28-18(27)15-21-7-5-19-4-6-20(13-16(23)24)8-10-22(11-9-21)14-17(25)26/h19H,2-15H2,1H3,(H,23,24)(H,25,26)/i5T2/hT
InChIKeyAGLKFWVJYCSFSY-AYSYXMBFSA-N
XLogP-0.99
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355
pentyl 2-(1,4-diazepan-1-yl)acetate
CID 62823071
butyl 2-(4,4-dimethylpiperidin-1-yl)acetate
CID 62922575
butyl 2-(4-butan-2-ylpiperazin-1-yl)acetate
CID 62775211
butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
CID 86869708
butyl 2-(4-hydroxy-4-methylpiperidin-1-yl)acetate
CID 80702994
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
butyl 9-piperazin-1-ylnonanoate
CID 155795088
2-[4,10-bis(carboxymethyl)-7-[2-[[methyl(tetradecyl)amino]methoxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20603340
butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate
CID 63610425
butyl 2-(3,3-difluoroazetidin-1-yl)acetate
CID 71244409

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 57277567) is 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [3H]N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OCCCC)CC1([3H])[3H].
What is the InChIKey of 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is AGLKFWVJYCSFSY-AYSYXMBFSA-N. The full InChI is InChI=1S/C18H34N4O6/c1-2-3-12-28-18(27)15-21-7-5-19-4-6-20(13-16(23)24)8-10-22(11-9-21)14-17(25)26/h19H,2-15H2,1H3,(H,23,24)(H,25,26)/i5T2/hT.
What are the key properties of 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 408.52 g/mol, XLogP of -0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 57277567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).