dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide

C7H21BN2O2 — CID 90661642

IUPACdihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide
SMILESCN(C)CC[N+](C)(C)[BH2-]C(O)O
InChIInChI=1S/C7H21BN2O2/c1-9(2)5-6-10(3,4)8-7(11)12/h7,11-12H,5-6,8H2,1-4H3
InChIKeyHQGCNAYBLLCOTP-UHFFFAOYSA-N
MW176.07 g/mol
LogP-2.02
Rot. Bonds5

About dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide

dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide (PubChem CID 90661642) has the molecular formula C7H21BN2O2 and a molecular weight of 176.07 g/mol. Its IUPAC name is dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide.

Molecular Properties

Compound Namedihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide
PubChem CID90661642
Molecular FormulaC7H21BN2O2
Molecular Weight176.07 g/mol
Exact Mass176.17
IUPAC Namedihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide
SMILESCN(C)CC[N+](C)(C)[BH2-]C(O)O
InChIInChI=1S/C7H21BN2O2/c1-9(2)5-6-10(3,4)8-7(11)12/h7,11-12H,5-6,8H2,1-4H3
InChIKeyHQGCNAYBLLCOTP-UHFFFAOYSA-N
XLogP-2.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.07
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide?
The IUPAC name of dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide (CID 90661642) is dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide.
What is the SMILES notation for dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide?
The canonical SMILES for dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide is CN(C)CC[N+](C)(C)[BH2-]C(O)O.
What is the InChIKey of dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide?
The InChIKey is HQGCNAYBLLCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H21BN2O2/c1-9(2)5-6-10(3,4)8-7(11)12/h7,11-12H,5-6,8H2,1-4H3.
What are the key properties of dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide?
dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide has a molecular weight of 176.07 g/mol, XLogP of -2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxymethyl-[2-(dimethylamino)ethyl-dimethylazaniumyl]boranuide is sourced from PubChem (CID 90661642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).