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

C18H29BBrCl2NO2 — CID 56589514

IUPACbis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide
SMILESCC1(C)OB(c2ccc(C[N+](C)(CCCl)CCCl)cc2)OC1(C)C.[Br-]
InChIInChI=1S/C18H29BCl2NO2.BrH/c1-17(2)18(3,4)24-19(23-17)16-8-6-15(7-9-16)14-22(5,12-10-20)13-11-21;/h6-9H,10-14H2,1-5H3;1H/q+1;/p-1
InChIKeyICXQUZXNIQOHPO-UHFFFAOYSA-M
MW453.06 g/mol
LogP0.41
Rot. Bonds7

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

bis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide (PubChem CID 56589514) has the molecular formula C18H29BBrCl2NO2 and a molecular weight of 453.06 g/mol. Its IUPAC name is bis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide.

Molecular Properties

Compound Namebis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide
PubChem CID56589514
Molecular FormulaC18H29BBrCl2NO2
Molecular Weight453.06 g/mol
Exact Mass451.09
IUPAC Namebis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide
SMILESCC1(C)OB(c2ccc(C[N+](C)(CCCl)CCCl)cc2)OC1(C)C.[Br-]
InChIInChI=1S/C18H29BCl2NO2.BrH/c1-17(2)18(3,4)24-19(23-17)16-8-6-15(7-9-16)14-22(5,12-10-20)13-11-21;/h6-9H,10-14H2,1-5H3;1H/q+1;/p-1
InChIKeyICXQUZXNIQOHPO-UHFFFAOYSA-M
XLogP0.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.06
LogP ≤ 50.41
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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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]methyl]azanium bromide?
The IUPAC name of bis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide (CID 56589514) is bis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]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]methyl]azanium bromide?
The canonical SMILES for bis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide is CC1(C)OB(c2ccc(C[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]methyl]azanium bromide?
The InChIKey is ICXQUZXNIQOHPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H29BCl2NO2.BrH/c1-17(2)18(3,4)24-19(23-17)16-8-6-15(7-9-16)14-22(5,12-10-20)13-11-21;/h6-9H,10-14H2,1-5H3;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]methyl]azanium bromide?
bis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide has a molecular weight of 453.06 g/mol, XLogP of 0.41, 7 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]methyl]azanium bromide is sourced from PubChem (CID 56589514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).