[(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid

C13H23BN2O — CID 89180885

IUPAC[(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid
SMILESC=C(C)C(=C/C(=C\C)B(O)CC)/C(=N/C)NC
InChIInChI=1S/C13H23BN2O/c1-7-11(14(17)8-2)9-12(10(3)4)13(15-5)16-6/h7,9,17H,3,8H2,1-2,4-6H3,(H,15,16)/b11-7+,12-9+
InChIKeyCTHLFXUXPZYGKJ-HNWKWBPYSA-N
MW234.15 g/mol
LogP2.23
Rot. Bonds5

About [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid

[(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid (PubChem CID 89180885) has the molecular formula C13H23BN2O and a molecular weight of 234.15 g/mol. Its IUPAC name is [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid.

Molecular Properties

Compound Name[(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid
PubChem CID89180885
Molecular FormulaC13H23BN2O
Molecular Weight234.15 g/mol
Exact Mass234.19
IUPAC Name[(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid
SMILESC=C(C)C(=C/C(=C\C)B(O)CC)/C(=N/C)NC
InChIInChI=1S/C13H23BN2O/c1-7-11(14(17)8-2)9-12(10(3)4)13(15-5)16-6/h7,9,17H,3,8H2,1-2,4-6H3,(H,15,16)/b11-7+,12-9+
InChIKeyCTHLFXUXPZYGKJ-HNWKWBPYSA-N
XLogP2.23
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid?
The IUPAC name of [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid (CID 89180885) is [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid.
What is the SMILES notation for [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid?
The canonical SMILES for [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid is C=C(C)C(=C/C(=C\C)B(O)CC)/C(=N/C)NC.
What is the InChIKey of [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid?
The InChIKey is CTHLFXUXPZYGKJ-HNWKWBPYSA-N. The full InChI is InChI=1S/C13H23BN2O/c1-7-11(14(17)8-2)9-12(10(3)4)13(15-5)16-6/h7,9,17H,3,8H2,1-2,4-6H3,(H,15,16)/b11-7+,12-9+.
What are the key properties of [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid?
[(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid has a molecular weight of 234.15 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-5-(N,N'-dimethylcarbamimidoyl)-6-methylhepta-2,4,6-trien-3-yl]-ethylborinic acid is sourced from PubChem (CID 89180885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).