(E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane

C9H20N4O2 — CID 158680059

IUPAC(E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane
SMILESC.C/C(N)=N\C/C=C/CC(N)(N)C(=O)O
InChIInChI=1S/C8H16N4O2.CH4/c1-6(9)12-5-3-2-4-8(10,11)7(13)14;/h2-3H,4-5,10-11H2,1H3,(H2,9,12)(H,13,14);1H4/b3-2+;
InChIKeyIEZSLEOURQQXBZ-SQQVDAMQSA-N
MW216.28 g/mol
LogP-0.36
Rot. Bonds5

About (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane

(E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane (PubChem CID 158680059) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane.

Molecular Properties

Compound Name(E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane
PubChem CID158680059
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name(E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane
SMILESC.C/C(N)=N\C/C=C/CC(N)(N)C(=O)O
InChIInChI=1S/C8H16N4O2.CH4/c1-6(9)12-5-3-2-4-8(10,11)7(13)14;/h2-3H,4-5,10-11H2,1H3,(H2,9,12)(H,13,14);1H4/b3-2+;
InChIKeyIEZSLEOURQQXBZ-SQQVDAMQSA-N
XLogP-0.36
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane?
The IUPAC name of (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane (CID 158680059) is (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane.
What is the SMILES notation for (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane?
The canonical SMILES for (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane is C.C/C(N)=N\C/C=C/CC(N)(N)C(=O)O.
What is the InChIKey of (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane?
The InChIKey is IEZSLEOURQQXBZ-SQQVDAMQSA-N. The full InChI is InChI=1S/C8H16N4O2.CH4/c1-6(9)12-5-3-2-4-8(10,11)7(13)14;/h2-3H,4-5,10-11H2,1H3,(H2,9,12)(H,13,14);1H4/b3-2+;.
What are the key properties of (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane?
(E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane has a molecular weight of 216.28 g/mol, XLogP of -0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-diamino-6-(1-aminoethylideneamino)hex-4-enoic acid;methane is sourced from PubChem (CID 158680059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).