ethane-1,2-diamine;bis(penta-2,4-dienoic acid)

C12H20N2O4 — CID 175419626

IUPACethane-1,2-diamine;bis(penta-2,4-dienoic acid)
SMILESC=CC=CC(=O)O.C=CC=CC(=O)O.NCCN
InChIInChI=1S/2C5H6O2.C2H8N2/c2*1-2-3-4-5(6)7;3-1-2-4/h2*2-4H,1H2,(H,6,7);1-4H2
InChIKeyHPZOXACUWAQAML-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.53
Rot. Bonds5

About ethane-1,2-diamine;bis(penta-2,4-dienoic acid)

ethane-1,2-diamine;bis(penta-2,4-dienoic acid) (PubChem CID 175419626) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethane-1,2-diamine;bis(penta-2,4-dienoic acid).

Molecular Properties

Compound Nameethane-1,2-diamine;bis(penta-2,4-dienoic acid)
PubChem CID175419626
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethane-1,2-diamine;bis(penta-2,4-dienoic acid)
SMILESC=CC=CC(=O)O.C=CC=CC(=O)O.NCCN
InChIInChI=1S/2C5H6O2.C2H8N2/c2*1-2-3-4-5(6)7;3-1-2-4/h2*2-4H,1H2,(H,6,7);1-4H2
InChIKeyHPZOXACUWAQAML-UHFFFAOYSA-N
XLogP0.53
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile
CID 175521632
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
acetic acid;copper;ethane-1,2-diamine
CID 88782929
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
CID 143110029
4-amino-4-oxobut-2-enoic acid;buta-1,3-diene
CID 173116521
2-aminoethanol;prop-2-enoic acid
CID 19812730
buta-1,3-diene;hexa-2,4-dienoic acid
CID 88763418
carbonic acid;tris(ethane-1,2-diamine)
CID 173023593
carbonic acid;ethane-1,2-diamine
CID 22445535
carbonic acid;bis(ethane-1,2-diamine)
CID 174908365

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;bis(penta-2,4-dienoic acid)?
The IUPAC name of ethane-1,2-diamine;bis(penta-2,4-dienoic acid) (CID 175419626) is ethane-1,2-diamine;bis(penta-2,4-dienoic acid).
What is the SMILES notation for ethane-1,2-diamine;bis(penta-2,4-dienoic acid)?
The canonical SMILES for ethane-1,2-diamine;bis(penta-2,4-dienoic acid) is C=CC=CC(=O)O.C=CC=CC(=O)O.NCCN.
What is the InChIKey of ethane-1,2-diamine;bis(penta-2,4-dienoic acid)?
The InChIKey is HPZOXACUWAQAML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6O2.C2H8N2/c2*1-2-3-4-5(6)7;3-1-2-4/h2*2-4H,1H2,(H,6,7);1-4H2.
What are the key properties of ethane-1,2-diamine;bis(penta-2,4-dienoic acid)?
ethane-1,2-diamine;bis(penta-2,4-dienoic acid) has a molecular weight of 256.30 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;bis(penta-2,4-dienoic acid) is sourced from PubChem (CID 175419626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).