methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide

C15H30IN3O2 — CID 109483446

IUPACmethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCC(=O)OC)NCC.I
InChIInChI=1S/C15H29N3O2.HI/c1-5-7-8-9-10-13-18(3)15(16-6-2)17-12-11-14(19)20-4;/h5H,1,6-13H2,2-4H3,(H,16,17);1H
InChIKeyHCZSNBWTKJZZKO-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.81
Rot. Bonds10

About methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide

methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide (PubChem CID 109483446) has the molecular formula C15H30IN3O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide
PubChem CID109483446
Molecular FormulaC15H30IN3O2
Molecular Weight411.33 g/mol
Exact Mass411.14
IUPAC Namemethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCC(=O)OC)NCC.I
InChIInChI=1S/C15H29N3O2.HI/c1-5-7-8-9-10-13-18(3)15(16-6-2)17-12-11-14(19)20-4;/h5H,1,6-13H2,2-4H3,(H,16,17);1H
InChIKeyHCZSNBWTKJZZKO-UHFFFAOYSA-N
XLogP2.81
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide (CID 109483446) is methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide is C=CCCCCCN(C)/C(=N\CCC(=O)OC)NCC.I.
What is the InChIKey of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide?
The InChIKey is HCZSNBWTKJZZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.HI/c1-5-7-8-9-10-13-18(3)15(16-6-2)17-12-11-14(19)20-4;/h5H,1,6-13H2,2-4H3,(H,16,17);1H.
What are the key properties of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide has a molecular weight of 411.33 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 109483446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).