dibutyl-(hydroxymethyl)-methylazanium bromide

C10H24BrNO — CID 139956542

IUPACdibutyl-(hydroxymethyl)-methylazanium bromide
SMILESCCCC[N+](C)(CO)CCCC.[Br-]
InChIInChI=1S/C10H24NO.BrH/c1-4-6-8-11(3,10-12)9-7-5-2;/h12H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyXAMRMTRMBREYAC-UHFFFAOYSA-M
MW254.21 g/mol
LogP-1.01
Rot. Bonds7

About dibutyl-(hydroxymethyl)-methylazanium bromide

dibutyl-(hydroxymethyl)-methylazanium bromide (PubChem CID 139956542) has the molecular formula C10H24BrNO and a molecular weight of 254.21 g/mol. Its IUPAC name is dibutyl-(hydroxymethyl)-methylazanium bromide.

Molecular Properties

Compound Namedibutyl-(hydroxymethyl)-methylazanium bromide
PubChem CID139956542
Molecular FormulaC10H24BrNO
Molecular Weight254.21 g/mol
Exact Mass253.10
IUPAC Namedibutyl-(hydroxymethyl)-methylazanium bromide
SMILESCCCC[N+](C)(CO)CCCC.[Br-]
InChIInChI=1S/C10H24NO.BrH/c1-4-6-8-11(3,10-12)9-7-5-2;/h12H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyXAMRMTRMBREYAC-UHFFFAOYSA-M
XLogP-1.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl-(hydroxymethyl)-methylazanium bromide?
The IUPAC name of dibutyl-(hydroxymethyl)-methylazanium bromide (CID 139956542) is dibutyl-(hydroxymethyl)-methylazanium bromide.
What is the SMILES notation for dibutyl-(hydroxymethyl)-methylazanium bromide?
The canonical SMILES for dibutyl-(hydroxymethyl)-methylazanium bromide is CCCC[N+](C)(CO)CCCC.[Br-].
What is the InChIKey of dibutyl-(hydroxymethyl)-methylazanium bromide?
The InChIKey is XAMRMTRMBREYAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24NO.BrH/c1-4-6-8-11(3,10-12)9-7-5-2;/h12H,4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dibutyl-(hydroxymethyl)-methylazanium bromide?
dibutyl-(hydroxymethyl)-methylazanium bromide has a molecular weight of 254.21 g/mol, XLogP of -1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(hydroxymethyl)-methylazanium bromide is sourced from PubChem (CID 139956542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).