[3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium

C14H26BN2O3+ — CID 147800048

IUPAC[3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium
SMILES[H]/N=C/C=C([NH2+]C1CCCCO1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BN2O3/c1-13(2)14(3,4)20-15(19-13)11(8-9-16)17-12-7-5-6-10-18-12/h8-9,12,16-17H,5-7,10H2,1-4H3/p+1/b11-8?,16-9+
InChIKeyHLIQFYMLSGCUEL-WEHMZTKHSA-O
MW281.18 g/mol
LogP1.24
Rot. Bonds4

About [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium

[3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium (PubChem CID 147800048) has the molecular formula C14H26BN2O3+ and a molecular weight of 281.18 g/mol. Its IUPAC name is [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium.

Molecular Properties

Compound Name[3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium
PubChem CID147800048
Molecular FormulaC14H26BN2O3+
Molecular Weight281.18 g/mol
Exact Mass281.20
IUPAC Name[3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium
SMILES[H]/N=C/C=C([NH2+]C1CCCCO1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BN2O3/c1-13(2)14(3,4)20-15(19-13)11(8-9-16)17-12-7-5-6-10-18-12/h8-9,12,16-17H,5-7,10H2,1-4H3/p+1/b11-8?,16-9+
InChIKeyHLIQFYMLSGCUEL-WEHMZTKHSA-O
XLogP1.24
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium?
The IUPAC name of [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium (CID 147800048) is [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium.
What is the SMILES notation for [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium?
The canonical SMILES for [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium is [H]/N=C/C=C([NH2+]C1CCCCO1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium?
The InChIKey is HLIQFYMLSGCUEL-WEHMZTKHSA-O. The full InChI is InChI=1S/C14H25BN2O3/c1-13(2)14(3,4)20-15(19-13)11(8-9-16)17-12-7-5-6-10-18-12/h8-9,12,16-17H,5-7,10H2,1-4H3/p+1/b11-8?,16-9+.
What are the key properties of [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium?
[3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium has a molecular weight of 281.18 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium is sourced from PubChem (CID 147800048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).