4,4-dihydroxybutylazanium bromide

C4H12BrNO2 — CID 139637636

IUPAC4,4-dihydroxybutylazanium bromide
SMILES[Br-].[NH3+]CCCC(O)O
InChIInChI=1S/C4H11NO2.BrH/c5-3-1-2-4(6)7;/h4,6-7H,1-3,5H2;1H
InChIKeyFAIAYQZHPWIYBU-UHFFFAOYSA-N
MW186.05 g/mol
LogP-4.68
Rot. Bonds3

About 4,4-dihydroxybutylazanium bromide

4,4-dihydroxybutylazanium bromide (PubChem CID 139637636) has the molecular formula C4H12BrNO2 and a molecular weight of 186.05 g/mol. Its IUPAC name is 4,4-dihydroxybutylazanium bromide.

Molecular Properties

Compound Name4,4-dihydroxybutylazanium bromide
PubChem CID139637636
Molecular FormulaC4H12BrNO2
Molecular Weight186.05 g/mol
Exact Mass185.01
IUPAC Name4,4-dihydroxybutylazanium bromide
SMILES[Br-].[NH3+]CCCC(O)O
InChIInChI=1S/C4H11NO2.BrH/c5-3-1-2-4(6)7;/h4,6-7H,1-3,5H2;1H
InChIKeyFAIAYQZHPWIYBU-UHFFFAOYSA-N
XLogP-4.68
TPSA68.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 5-4.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

21,21-dihydroxyhenicosylazanium chloride
CID 139822452
octane-1,1,8,8-tetrol
CID 88519685
4-methylpentylazanium
CID 22348722
[4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium
CID 23419556
CID 172720711
CID 172720711
(E)-6-aminohex-5-ene-1,1-diol
CID 163840994
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
decane;dodecane-1,1-diol
CID 162011285
nonacosane-1,1-diol
CID 23066924
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
14-aminotetradecane-1,1-diol
CID 87370531
(7-azaniumyl-2-hydroxyheptan-3-yl)azanium
CID 163920035

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxybutylazanium bromide?
The IUPAC name of 4,4-dihydroxybutylazanium bromide (CID 139637636) is 4,4-dihydroxybutylazanium bromide.
What is the SMILES notation for 4,4-dihydroxybutylazanium bromide?
The canonical SMILES for 4,4-dihydroxybutylazanium bromide is [Br-].[NH3+]CCCC(O)O.
What is the InChIKey of 4,4-dihydroxybutylazanium bromide?
The InChIKey is FAIAYQZHPWIYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2.BrH/c5-3-1-2-4(6)7;/h4,6-7H,1-3,5H2;1H.
What are the key properties of 4,4-dihydroxybutylazanium bromide?
4,4-dihydroxybutylazanium bromide has a molecular weight of 186.05 g/mol, XLogP of -4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxybutylazanium bromide is sourced from PubChem (CID 139637636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).