ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide

C20H36BIN2O2 — CID 145432547

IUPACethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide
SMILESC/N=C/NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C=CC.CC.I
InChIInChI=1S/C15H23BN2O2.C3H6.C2H6.HI/c1-14(2)15(3,4)20-16(19-14)13-8-6-12(7-9-13)10-18-11-17-5;1-3-2;1-2;/h6-9,11H,10H2,1-5H3,(H,17,18);3H,1H2,2H3;1-2H3;1H
InChIKeyFYRAULITCUHYIW-UHFFFAOYSA-N
MW474.24 g/mol
LogP4.57
Rot. Bonds4

About ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide

ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide (PubChem CID 145432547) has the molecular formula C20H36BIN2O2 and a molecular weight of 474.24 g/mol. Its IUPAC name is ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide.

Molecular Properties

Compound Nameethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide
PubChem CID145432547
Molecular FormulaC20H36BIN2O2
Molecular Weight474.24 g/mol
Exact Mass474.19
IUPAC Nameethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide
SMILESC/N=C/NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C=CC.CC.I
InChIInChI=1S/C15H23BN2O2.C3H6.C2H6.HI/c1-14(2)15(3,4)20-16(19-14)13-8-6-12(7-9-13)10-18-11-17-5;1-3-2;1-2;/h6-9,11H,10H2,1-5H3,(H,17,18);3H,1H2,2H3;1-2H3;1H
InChIKeyFYRAULITCUHYIW-UHFFFAOYSA-N
XLogP4.57
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide?
The IUPAC name of ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide (CID 145432547) is ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide.
What is the SMILES notation for ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide?
The canonical SMILES for ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide is C/N=C/NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C=CC.CC.I.
What is the InChIKey of ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide?
The InChIKey is FYRAULITCUHYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O2.C3H6.C2H6.HI/c1-14(2)15(3,4)20-16(19-14)13-8-6-12(7-9-13)10-18-11-17-5;1-3-2;1-2;/h6-9,11H,10H2,1-5H3,(H,17,18);3H,1H2,2H3;1-2H3;1H.
What are the key properties of ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide?
ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide has a molecular weight of 474.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanimidamide;prop-1-ene;hydroiodide is sourced from PubChem (CID 145432547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).