methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide

C16H32IN3O2 — CID 109482990

IUPACmethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CC(C)C(=O)OC)NCC.I
InChIInChI=1S/C16H31N3O2.HI/c1-6-8-9-10-11-12-19(4)16(17-7-2)18-13-14(3)15(20)21-5;/h6,14H,1,7-13H2,2-5H3,(H,17,18);1H
InChIKeyCTSLIUUYLJTXNL-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.06
Rot. Bonds10

About methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 109482990) has the molecular formula C16H32IN3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID109482990
Molecular FormulaC16H32IN3O2
Molecular Weight425.36 g/mol
Exact Mass425.15
IUPAC Namemethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CC(C)C(=O)OC)NCC.I
InChIInChI=1S/C16H31N3O2.HI/c1-6-8-9-10-11-12-19(4)16(17-7-2)18-13-14(3)15(20)21-5;/h6,14H,1,7-13H2,2-5H3,(H,17,18);1H
InChIKeyCTSLIUUYLJTXNL-UHFFFAOYSA-N
XLogP3.06
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.06
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]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide (CID 109482990) is methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide is C=CCCCCCN(C)/C(=N\CC(C)C(=O)OC)NCC.I.
What is the InChIKey of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is CTSLIUUYLJTXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.HI/c1-6-8-9-10-11-12-19(4)16(17-7-2)18-13-14(3)15(20)21-5;/h6,14H,1,7-13H2,2-5H3,(H,17,18);1H.
What are the key properties of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 3.06, 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]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 109482990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).