2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

C16H27IN4O7 — CID 138736147

IUPAC2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)I)CC1
InChIInChI=1S/C16H27IN4O7/c17-13(22)9-19-4-1-18(2-5-20(7-6-19)10-14(23)24)3-8-21(11-15(25)26)12-16(27)28/h1-12H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyYPHGZOKWAQVJJL-UHFFFAOYSA-N
MW514.32 g/mol
LogP-1.58
Rot. Bonds11

About 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 138736147) has the molecular formula C16H27IN4O7 and a molecular weight of 514.32 g/mol. Its IUPAC name is 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID138736147
Molecular FormulaC16H27IN4O7
Molecular Weight514.32 g/mol
Exact Mass514.09
IUPAC Name2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)I)CC1
InChIInChI=1S/C16H27IN4O7/c17-13(22)9-19-4-1-18(2-5-20(7-6-19)10-14(23)24)3-8-21(11-15(25)26)12-16(27)28/h1-12H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyYPHGZOKWAQVJJL-UHFFFAOYSA-N
XLogP-1.58
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
2-(aziridin-1-yl)acetic acid;2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
CID 87329814
2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 121481551
2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 175932653
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
CID 169192584
2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid
CID 122492628
2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54672557
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-10-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177239938
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177239971
2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
CID 178078829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 138736147) is 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)I)CC1.
What is the InChIKey of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is YPHGZOKWAQVJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IN4O7/c17-13(22)9-19-4-1-18(2-5-20(7-6-19)10-14(23)24)3-8-21(11-15(25)26)12-16(27)28/h1-12H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 514.32 g/mol, XLogP of -1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 138736147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).