(E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate

C10H18N3O2- — CID 22314568

IUPAC(E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate
SMILESC/C(N)=N\C/C=C/CCC(C)(N)C(=O)[O-]
InChIInChI=1S/C10H19N3O2/c1-8(11)13-7-5-3-4-6-10(2,12)9(14)15/h3,5H,4,6-7,12H2,1-2H3,(H2,11,13)(H,14,15)/p-1/b5-3+
InChIKeyXRYVIWRHMIMIDT-HWKANZROSA-M
MW212.27 g/mol
LogP-0.83
Rot. Bonds6

About (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate

(E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate (PubChem CID 22314568) has the molecular formula C10H18N3O2- and a molecular weight of 212.27 g/mol. Its IUPAC name is (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate.

Molecular Properties

Compound Name(E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate
PubChem CID22314568
Molecular FormulaC10H18N3O2-
Molecular Weight212.27 g/mol
Exact Mass212.14
IUPAC Name(E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate
SMILESC/C(N)=N\C/C=C/CCC(C)(N)C(=O)[O-]
InChIInChI=1S/C10H19N3O2/c1-8(11)13-7-5-3-4-6-10(2,12)9(14)15/h3,5H,4,6-7,12H2,1-2H3,(H2,11,13)(H,14,15)/p-1/b5-3+
InChIKeyXRYVIWRHMIMIDT-HWKANZROSA-M
XLogP-0.83
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate?
The IUPAC name of (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate (CID 22314568) is (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate.
What is the SMILES notation for (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate?
The canonical SMILES for (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate is C/C(N)=N\C/C=C/CCC(C)(N)C(=O)[O-].
What is the InChIKey of (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate?
The InChIKey is XRYVIWRHMIMIDT-HWKANZROSA-M. The full InChI is InChI=1S/C10H19N3O2/c1-8(11)13-7-5-3-4-6-10(2,12)9(14)15/h3,5H,4,6-7,12H2,1-2H3,(H2,11,13)(H,14,15)/p-1/b5-3+.
What are the key properties of (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate?
(E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate has a molecular weight of 212.27 g/mol, XLogP of -0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate is sourced from PubChem (CID 22314568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).