methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide

C14H28IN3O2 — CID 109483182

IUPACmethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCC(=O)OC.I
InChIInChI=1S/C14H27N3O2.HI/c1-5-6-7-8-9-12-17(3)14(15-2)16-11-10-13(18)19-4;/h5H,1,6-12H2,2-4H3,(H,15,16);1H
InChIKeyZIVVDTRJYSNSQU-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.42
Rot. Bonds9

About methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide

methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide (PubChem CID 109483182) has the molecular formula C14H28IN3O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
PubChem CID109483182
Molecular FormulaC14H28IN3O2
Molecular Weight397.30 g/mol
Exact Mass397.12
IUPAC Namemethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCCC(=O)OC.I
InChIInChI=1S/C14H27N3O2.HI/c1-5-6-7-8-9-12-17(3)14(15-2)16-11-10-13(18)19-4;/h5H,1,6-12H2,2-4H3,(H,15,16);1H
InChIKeyZIVVDTRJYSNSQU-UHFFFAOYSA-N
XLogP2.42
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.42
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'}

Analyze methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide (CID 109483182) is methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide?
The InChIKey is ZIVVDTRJYSNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2.HI/c1-5-6-7-8-9-12-17(3)14(15-2)16-11-10-13(18)19-4;/h5H,1,6-12H2,2-4H3,(H,15,16);1H.
What are the key properties of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide?
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide has a molecular weight of 397.30 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide is sourced from PubChem (CID 109483182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).