acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid

C26H48N4O18 — CID 173026889

IUPACacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC=CC=CC(=O)O.NCCN.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H8O2.C2H8N2.4C2H4O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-3-4-5-6(7)8;3-1-2-4;4*1-2(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5H,1H3,(H,7,8);1-4H2;4*1H3,(H,3,4)
InChIKeySZSGNEYCAHKZTG-UHFFFAOYSA-N
MW704.68 g/mol
LogP-1.60
Rot. Bonds14

About acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid

acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid (PubChem CID 173026889) has the molecular formula C26H48N4O18 and a molecular weight of 704.68 g/mol. Its IUPAC name is acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid.

Molecular Properties

Compound Nameacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid
PubChem CID173026889
Molecular FormulaC26H48N4O18
Molecular Weight704.68 g/mol
Exact Mass704.30
IUPAC Nameacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC=CC=CC(=O)O.NCCN.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H8O2.C2H8N2.4C2H4O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-3-4-5-6(7)8;3-1-2-4;4*1-2(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5H,1H3,(H,7,8);1-4H2;4*1H3,(H,3,4)
InChIKeySZSGNEYCAHKZTG-UHFFFAOYSA-N
XLogP-1.60
TPSA394.22 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 5-1.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid
CID 175912456
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
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
acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
CID 173039893
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904

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;hexa-2,4-dienoic acid?
The IUPAC name of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid (CID 173026889) is acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid.
What is the SMILES notation for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid?
The canonical SMILES for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC=CC=CC(=O)O.NCCN.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;hexa-2,4-dienoic acid?
The InChIKey is SZSGNEYCAHKZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C6H8O2.C2H8N2.4C2H4O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-3-4-5-6(7)8;3-1-2-4;4*1-2(3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5H,1H3,(H,7,8);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;hexa-2,4-dienoic acid?
acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid has a molecular weight of 704.68 g/mol, XLogP of -1.60, 14 rotatable bonds, 11 hydrogen bond donors, and 13 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;hexa-2,4-dienoic acid is sourced from PubChem (CID 173026889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).