(1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide

C7H20BBrN2O2+2 — CID 22210535

IUPAC(1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide
SMILESBr.C[N+]1(C)CC[N+](C)(C)B1C(O)O
InChIInChI=1S/C7H19BN2O2.BrH/c1-9(2)5-6-10(3,4)8(9)7(11)12;/h7,11-12H,5-6H2,1-4H3;1H/q+2;
InChIKeyPASCRGFFCDYKLG-UHFFFAOYSA-N
MW254.96 g/mol
LogP-0.93
Rot. Bonds1

About (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide

(1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide (PubChem CID 22210535) has the molecular formula C7H20BBrN2O2+2 and a molecular weight of 254.96 g/mol. Its IUPAC name is (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide.

Molecular Properties

Compound Name(1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide
PubChem CID22210535
Molecular FormulaC7H20BBrN2O2+2
Molecular Weight254.96 g/mol
Exact Mass254.08
IUPAC Name(1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide
SMILESBr.C[N+]1(C)CC[N+](C)(C)B1C(O)O
InChIInChI=1S/C7H19BN2O2.BrH/c1-9(2)5-6-10(3,4)8(9)7(11)12;/h7,11-12H,5-6H2,1-4H3;1H/q+2;
InChIKeyPASCRGFFCDYKLG-UHFFFAOYSA-N
XLogP-0.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.96
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 499480
CID 499480
CID 90661642
CID 90661642
CID 90661680
CID 90661680
CID 145946150
CID 145946150
CID 20836075
CID 20836075
CID 22210536
CID 22210536
CID 118753657
CID 118753657
CID 125125590
CID 125125590

Frequently Asked Questions

What is the IUPAC name of (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide?
The IUPAC name of (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide (CID 22210535) is (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide.
What is the SMILES notation for (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide?
The canonical SMILES for (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide is Br.C[N+]1(C)CC[N+](C)(C)B1C(O)O.
What is the InChIKey of (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide?
The InChIKey is PASCRGFFCDYKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19BN2O2.BrH/c1-9(2)5-6-10(3,4)8(9)7(11)12;/h7,11-12H,5-6H2,1-4H3;1H/q+2;.
What are the key properties of (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide?
(1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide has a molecular weight of 254.96 g/mol, XLogP of -0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3,3-tetramethyl-1,3,2-diazaborolidine-1,3-diium-2-yl)methanediol;hydrobromide is sourced from PubChem (CID 22210535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).