ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride

C7H17Cl2N5O2 — CID 45259499

IUPACethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride
SMILESCCOC(=O)CC/N=C(\N)N=C(N)N.Cl.Cl
InChIInChI=1S/C7H15N5O2.2ClH/c1-2-14-5(13)3-4-11-7(10)12-6(8)9;;/h2-4H2,1H3,(H6,8,9,10,11,12);2*1H
InChIKeyWKGAYFGJDOKOFZ-UHFFFAOYSA-N
MW274.15 g/mol
LogP-0.63
Rot. Bonds4

About ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride

ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride (PubChem CID 45259499) has the molecular formula C7H17Cl2N5O2 and a molecular weight of 274.15 g/mol. Its IUPAC name is ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride
PubChem CID45259499
Molecular FormulaC7H17Cl2N5O2
Molecular Weight274.15 g/mol
Exact Mass273.08
IUPAC Nameethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride
SMILESCCOC(=O)CC/N=C(\N)N=C(N)N.Cl.Cl
InChIInChI=1S/C7H15N5O2.2ClH/c1-2-14-5(13)3-4-11-7(10)12-6(8)9;;/h2-4H2,1H3,(H6,8,9,10,11,12);2*1H
InChIKeyWKGAYFGJDOKOFZ-UHFFFAOYSA-N
XLogP-0.63
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride?
The IUPAC name of ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride (CID 45259499) is ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride.
What is the SMILES notation for ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride?
The canonical SMILES for ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride is CCOC(=O)CC/N=C(\N)N=C(N)N.Cl.Cl.
What is the InChIKey of ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride?
The InChIKey is WKGAYFGJDOKOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5O2.2ClH/c1-2-14-5(13)3-4-11-7(10)12-6(8)9;;/h2-4H2,1H3,(H6,8,9,10,11,12);2*1H.
What are the key properties of ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride?
ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride has a molecular weight of 274.15 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate;dihydrochloride is sourced from PubChem (CID 45259499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).