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

C22H42N6O8 — CID 122492628

IUPAC2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid
SMILESCN(CCN1CCN(CCN(C)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC1)CC(=O)O
InChIInChI=1S/C22H42N6O8/c1-23(15-19(29)30)3-5-25-7-8-26(6-4-24(2)16-20(31)32)10-12-27(11-9-25)13-14-28(17-21(33)34)18-22(35)36/h3-18H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyUVQUZZNEZXAOPA-UHFFFAOYSA-N
MW518.61 g/mol
LogP-2.59
Rot. Bonds17

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

2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid (PubChem CID 122492628) has the molecular formula C22H42N6O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid
PubChem CID122492628
Molecular FormulaC22H42N6O8
Molecular Weight518.61 g/mol
Exact Mass518.31
IUPAC Name2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid
SMILESCN(CCN1CCN(CCN(C)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC1)CC(=O)O
InChIInChI=1S/C22H42N6O8/c1-23(15-19(29)30)3-5-25-7-8-26(6-4-24(2)16-20(31)32)10-12-27(11-9-25)13-14-28(17-21(33)34)18-22(35)36/h3-18H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyUVQUZZNEZXAOPA-UHFFFAOYSA-N
XLogP-2.59
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 5-2.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
CID 178078829
2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 138736147
2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid
CID 121480428
2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 121481551
ethane;2-[2-hydroxyethyl(methyl)amino]acetic acid
CID 164543067
N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;ethane
CID 143417406
ethane;2-[methyl(propyl)amino]acetic acid
CID 153373363
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
CID 169192584
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
2-(aziridin-1-yl)acetic acid;2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
CID 87329814
3-methyl-1-[methyl(2-pyrrolidin-1-ylethyl)amino]butan-2-one
CID 79395842

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid?
The IUPAC name of 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) is 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid is CN(CCN1CCN(CCN(C)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC1)CC(=O)O.
What is the InChIKey of 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid?
The InChIKey is UVQUZZNEZXAOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O8/c1-23(15-19(29)30)3-5-25-7-8-26(6-4-24(2)16-20(31)32)10-12-27(11-9-25)13-14-28(17-21(33)34)18-22(35)36/h3-18H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid?
2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid has a molecular weight of 518.61 g/mol, XLogP of -2.59, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid is sourced from PubChem (CID 122492628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).