3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine

C13H18N4 — CID 134512369

IUPAC3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine
SMILESC=C/N=C(/NC(/C=C\C(=C)C#N)=C/C)N(C)C
InChIInChI=1S/C13H18N4/c1-6-12(9-8-11(3)10-14)16-13(15-7-2)17(4)5/h6-9H,2-3H2,1,4-5H3,(H,15,16)/b9-8-,12-6-
InChIKeyUZMNVNPOQYETNZ-GNXJPQOPSA-N
MW230.31 g/mol
LogP2.18
Rot. Bonds4

About 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine

3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine (PubChem CID 134512369) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine
PubChem CID134512369
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine
SMILESC=C/N=C(/NC(/C=C\C(=C)C#N)=C/C)N(C)C
InChIInChI=1S/C13H18N4/c1-6-12(9-8-11(3)10-14)16-13(15-7-2)17(4)5/h6-9H,2-3H2,1,4-5H3,(H,15,16)/b9-8-,12-6-
InChIKeyUZMNVNPOQYETNZ-GNXJPQOPSA-N
XLogP2.18
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine?
The IUPAC name of 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine (CID 134512369) is 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine.
What is the SMILES notation for 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine?
The canonical SMILES for 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine is C=C/N=C(/NC(/C=C\C(=C)C#N)=C/C)N(C)C.
What is the InChIKey of 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine?
The InChIKey is UZMNVNPOQYETNZ-GNXJPQOPSA-N. The full InChI is InChI=1S/C13H18N4/c1-6-12(9-8-11(3)10-14)16-13(15-7-2)17(4)5/h6-9H,2-3H2,1,4-5H3,(H,15,16)/b9-8-,12-6-.
What are the key properties of 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine?
3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine has a molecular weight of 230.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-6-cyanohepta-2,4,6-trien-3-yl]-2-ethenyl-1,1-dimethylguanidine is sourced from PubChem (CID 134512369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).