acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H48N4O23 — CID 173032412

IUPACacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCN.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H8O7.C2H8N2.4C2H4O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4;4*1-2(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2;4*1H3,(H,3,4)
InChIKeyYIXDQWQXMFMMNM-UHFFFAOYSA-N
MW784.67 g/mol
LogP-4.05
Rot. Bonds17

About acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 173032412) has the molecular formula C26H48N4O23 and a molecular weight of 784.67 g/mol. Its IUPAC name is acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID173032412
Molecular FormulaC26H48N4O23
Molecular Weight784.67 g/mol
Exact Mass784.27
IUPAC Nameacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCN.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H8O7.C2H8N2.4C2H4O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4;4*1-2(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2;4*1H3,(H,3,4)
InChIKeyYIXDQWQXMFMMNM-UHFFFAOYSA-N
XLogP-4.05
TPSA489.05 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.67
LogP ≤ 5-4.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

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Related Compounds

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
CID 173339272
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
acetic acid;azane;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 173355303
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
CID 162128666
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174953632
acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
CID 173039893
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid
CID 173026889
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 173032412) is acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCN.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is YIXDQWQXMFMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C6H8O7.C2H8N2.4C2H4O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4;4*1-2(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-4H2;4*1H3,(H,3,4).
What are the key properties of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 784.67 g/mol, XLogP of -4.05, 17 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 173032412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).