2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid

C11H22N4O4 — CID 149028587

IUPAC2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
SMILESCNN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C11H22N4O4/c1-12-15-6-4-13(8-10(16)17)2-3-14(5-7-15)9-11(18)19/h12H,2-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyQEXAVDGUEHJBPA-UHFFFAOYSA-N
MW274.32 g/mol
LogP-1.79
Rot. Bonds5

About 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 149028587) has the molecular formula C11H22N4O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID149028587
Molecular FormulaC11H22N4O4
Molecular Weight274.32 g/mol
Exact Mass274.16
IUPAC Name2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
SMILESCNN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C11H22N4O4/c1-12-15-6-4-13(8-10(16)17)2-3-14(5-7-15)9-11(18)19/h12H,2-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyQEXAVDGUEHJBPA-UHFFFAOYSA-N
XLogP-1.79
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
ethane;2-[4-(methylamino)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 156836891
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 83019678
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid (CID 149028587) is 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid is CNN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is QEXAVDGUEHJBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O4/c1-12-15-6-4-13(8-10(16)17)2-3-14(5-7-15)9-11(18)19/h12H,2-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 274.32 g/mol, XLogP of -1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 149028587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).