1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

C32H34B2Br2N2O4+2 — CID 59856367

IUPAC1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESBrCc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(CBr)cc(B5OCCCO5)c4)cc3)cc2)cc(B2OCCCO2)c1
InChIInChI=1S/C32H34B2Br2N2O4/c35-21-25-15-27(19-31(17-25)33-39-11-1-12-40-33)23-37-7-3-29(4-8-37)30-5-9-38(10-6-30)24-28-16-26(22-36)18-32(20-28)34-41-13-2-14-42-34/h3-10,15-20H,1-2,11-14,21-24H2/q+2
InChIKeyGAZWPQLCCZADCX-UHFFFAOYSA-N
MW692.07 g/mol
LogP4.08
Rot. Bonds9

About 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 59856367) has the molecular formula C32H34B2Br2N2O4+2 and a molecular weight of 692.07 g/mol. Its IUPAC name is 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID59856367
Molecular FormulaC32H34B2Br2N2O4+2
Molecular Weight692.07 g/mol
Exact Mass690.11
IUPAC Name1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESBrCc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(CBr)cc(B5OCCCO5)c4)cc3)cc2)cc(B2OCCCO2)c1
InChIInChI=1S/C32H34B2Br2N2O4/c35-21-25-15-27(19-31(17-25)33-39-11-1-12-40-33)23-37-7-3-29(4-8-37)30-5-9-38(10-6-30)24-28-16-26(22-36)18-32(20-28)34-41-13-2-14-42-34/h3-10,15-20H,1-2,11-14,21-24H2/q+2
InChIKeyGAZWPQLCCZADCX-UHFFFAOYSA-N
XLogP4.08
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.07
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 59856367) is 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is BrCc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(CBr)cc(B5OCCCO5)c4)cc3)cc2)cc(B2OCCCO2)c1.
What is the InChIKey of 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is GAZWPQLCCZADCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34B2Br2N2O4/c35-21-25-15-27(19-31(17-25)33-39-11-1-12-40-33)23-37-7-3-29(4-8-37)30-5-9-38(10-6-30)24-28-16-26(22-36)18-32(20-28)34-41-13-2-14-42-34/h3-10,15-20H,1-2,11-14,21-24H2/q+2.
What are the key properties of 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 692.07 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]-4-[1-[[3-(bromomethyl)-5-(1,3,2-dioxaborinan-2-yl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 59856367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).