ethyl 2,6-diaminohexanoate;dihydrochloride

C8H20Cl2N2O2 — CID 2738124

IUPACethyl 2,6-diaminohexanoate;dihydrochloride
SMILESCCOC(=O)C(N)CCCCN.Cl.Cl
InChIInChI=1S/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H
InChIKeyDZIYAIZKJOHVQC-UHFFFAOYSA-N
MW247.17 g/mol
LogP0.85
Rot. Bonds6

About ethyl 2,6-diaminohexanoate;dihydrochloride

ethyl 2,6-diaminohexanoate;dihydrochloride (PubChem CID 2738124) has the molecular formula C8H20Cl2N2O2 and a molecular weight of 247.17 g/mol. Its IUPAC name is ethyl 2,6-diaminohexanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2,6-diaminohexanoate;dihydrochloride
PubChem CID2738124
Molecular FormulaC8H20Cl2N2O2
Molecular Weight247.17 g/mol
Exact Mass246.09
IUPAC Nameethyl 2,6-diaminohexanoate;dihydrochloride
SMILESCCOC(=O)C(N)CCCCN.Cl.Cl
InChIInChI=1S/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H
InChIKeyDZIYAIZKJOHVQC-UHFFFAOYSA-N
XLogP0.85
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-diaminohexanoate;dihydrochloride?
The IUPAC name of ethyl 2,6-diaminohexanoate;dihydrochloride (CID 2738124) is ethyl 2,6-diaminohexanoate;dihydrochloride.
What is the SMILES notation for ethyl 2,6-diaminohexanoate;dihydrochloride?
The canonical SMILES for ethyl 2,6-diaminohexanoate;dihydrochloride is CCOC(=O)C(N)CCCCN.Cl.Cl.
What is the InChIKey of ethyl 2,6-diaminohexanoate;dihydrochloride?
The InChIKey is DZIYAIZKJOHVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H.
What are the key properties of ethyl 2,6-diaminohexanoate;dihydrochloride?
ethyl 2,6-diaminohexanoate;dihydrochloride has a molecular weight of 247.17 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-diaminohexanoate;dihydrochloride is sourced from PubChem (CID 2738124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).