bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide

C17H27BBrCl2NO2 — CID 71607734

IUPACbis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide
SMILESCC1(C)OB(c2ccc([N+](C)(CCCl)CCCl)cc2)OC1(C)C.[Br-]
InChIInChI=1S/C17H27BCl2NO2.BrH/c1-16(2)17(3,4)23-18(22-16)14-6-8-15(9-7-14)21(5,12-10-19)13-11-20;/h6-9H,10-13H2,1-5H3;1H/q+1;/p-1
InChIKeyRKGMDYMYPNJLAX-UHFFFAOYSA-M
MW439.03 g/mol
LogP0.40
Rot. Bonds6

About bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide

bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide (PubChem CID 71607734) has the molecular formula C17H27BBrCl2NO2 and a molecular weight of 439.03 g/mol. Its IUPAC name is bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide.

Molecular Properties

Compound Namebis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide
PubChem CID71607734
Molecular FormulaC17H27BBrCl2NO2
Molecular Weight439.03 g/mol
Exact Mass437.07
IUPAC Namebis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide
SMILESCC1(C)OB(c2ccc([N+](C)(CCCl)CCCl)cc2)OC1(C)C.[Br-]
InChIInChI=1S/C17H27BCl2NO2.BrH/c1-16(2)17(3,4)23-18(22-16)14-6-8-15(9-7-14)21(5,12-10-19)13-11-20;/h6-9H,10-13H2,1-5H3;1H/q+1;/p-1
InChIKeyRKGMDYMYPNJLAX-UHFFFAOYSA-M
XLogP0.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.03
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
2-[4-(4-chlorobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170500133
2-[4-(3-chloroprop-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169478276
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-(4-phosphorosophenyl)phenyl]-1,3,2-dioxaborolane
CID 175044062
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
CID 178071001
CID 178071001
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide?
The IUPAC name of bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide (CID 71607734) is bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide.
What is the SMILES notation for bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide?
The canonical SMILES for bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide is CC1(C)OB(c2ccc([N+](C)(CCCl)CCCl)cc2)OC1(C)C.[Br-].
What is the InChIKey of bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide?
The InChIKey is RKGMDYMYPNJLAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27BCl2NO2.BrH/c1-16(2)17(3,4)23-18(22-16)14-6-8-15(9-7-14)21(5,12-10-19)13-11-20;/h6-9H,10-13H2,1-5H3;1H/q+1;/p-1.
What are the key properties of bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide?
bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide has a molecular weight of 439.03 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azanium bromide is sourced from PubChem (CID 71607734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).