bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium

C17H28BCl2N2O2+ — CID 89412472

IUPACbis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium
SMILESCN1CCOB(c2ccccc2C[N+](C)(CCCl)CCCl)OCC1
InChIInChI=1S/C17H28BCl2N2O2/c1-21-9-13-23-18(24-14-10-21)17-6-4-3-5-16(17)15-22(2,11-7-19)12-8-20/h3-6H,7-15H2,1-2H3/q+1
InChIKeyUJPROWVIPIRBMM-UHFFFAOYSA-N
MW374.14 g/mol
LogP1.78
Rot. Bonds7

About bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium

bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium (PubChem CID 89412472) has the molecular formula C17H28BCl2N2O2+ and a molecular weight of 374.14 g/mol. Its IUPAC name is bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium.

Molecular Properties

Compound Namebis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium
PubChem CID89412472
Molecular FormulaC17H28BCl2N2O2+
Molecular Weight374.14 g/mol
Exact Mass373.16
IUPAC Namebis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium
SMILESCN1CCOB(c2ccccc2C[N+](C)(CCCl)CCCl)OCC1
InChIInChI=1S/C17H28BCl2N2O2/c1-21-9-13-23-18(24-14-10-21)17-6-4-3-5-16(17)15-22(2,11-7-19)12-8-20/h3-6H,7-15H2,1-2H3/q+1
InChIKeyUJPROWVIPIRBMM-UHFFFAOYSA-N
XLogP1.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium?
The IUPAC name of bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium (CID 89412472) is bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium.
What is the SMILES notation for bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium?
The canonical SMILES for bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium is CN1CCOB(c2ccccc2C[N+](C)(CCCl)CCCl)OCC1.
What is the InChIKey of bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium?
The InChIKey is UJPROWVIPIRBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BCl2N2O2/c1-21-9-13-23-18(24-14-10-21)17-6-4-3-5-16(17)15-22(2,11-7-19)12-8-20/h3-6H,7-15H2,1-2H3/q+1.
What are the key properties of bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium?
bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium has a molecular weight of 374.14 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-methyl-[[2-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]methyl]azanium is sourced from PubChem (CID 89412472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).