(3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium

C10H25BrN2O+2 — CID 57091279

IUPAC(3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
SMILESC[N+](C)(C)CC[N+](C)(C)CC(O)CBr
InChIInChI=1S/C10H25BrN2O/c1-12(2,3)6-7-13(4,5)9-10(14)8-11/h10,14H,6-9H2,1-5H3/q+2
InChIKeyDASWZNGRYJFBSL-UHFFFAOYSA-N
MW269.23 g/mol
LogP0.52
Rot. Bonds6

About (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium

(3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium (PubChem CID 57091279) has the molecular formula C10H25BrN2O+2 and a molecular weight of 269.23 g/mol. Its IUPAC name is (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium.

Molecular Properties

Compound Name(3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
PubChem CID57091279
Molecular FormulaC10H25BrN2O+2
Molecular Weight269.23 g/mol
Exact Mass268.11
IUPAC Name(3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
SMILESC[N+](C)(C)CC[N+](C)(C)CC(O)CBr
InChIInChI=1S/C10H25BrN2O/c1-12(2,3)6-7-13(4,5)9-10(14)8-11/h10,14H,6-9H2,1-5H3/q+2
InChIKeyDASWZNGRYJFBSL-UHFFFAOYSA-N
XLogP0.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1'-[Ethane-1,2-diylbis(methylazanediyl)]di(propan-2-ol)
CID 21501803
[(2S)-3-bromo-2-hydroxypropyl]-trimethylazanium
CID 10826363
1-[2-[2-(Dimethylamino)ethyl-methylamino]ethyl-methylamino]propan-2-ol
CID 10900079
(3-Bromo-2-hydroxypropyl)-trimethylazanium
CID 15617986
1-{[2-(Dimethylamino)ethyl](methyl)amino}propan-2-ol
CID 18951182
1,1'-{[2-(Dimethylamino)ethyl]azanediyl}di(propan-2-ol)
CID 19889986
1-[2-(Diethylamino)ethyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19890016
1-[Ethyl-[2-[ethyl(2-hydroxypropyl)amino]ethyl]amino]propan-2-ol
CID 20375148
N,N,N",N"-Tetramethyl-N'-2-hydroxypropyldiethylenetriamine
CID 22055142
(3-Bromo-2-hydroxypropyl)-triethylazanium
CID 22114462
(3-Bromo-2-hydroxypropyl)-tributylazanium
CID 22114475
(3-Bromo-2-hydroxypropyl)-tris(2-methylpropyl)azanium
CID 22114480

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The IUPAC name of (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium (CID 57091279) is (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium.
What is the SMILES notation for (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The canonical SMILES for (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium is C[N+](C)(C)CC[N+](C)(C)CC(O)CBr.
What is the InChIKey of (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The InChIKey is DASWZNGRYJFBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25BrN2O/c1-12(2,3)6-7-13(4,5)9-10(14)8-11/h10,14H,6-9H2,1-5H3/q+2.
What are the key properties of (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
(3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium has a molecular weight of 269.23 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium is sourced from PubChem (CID 57091279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).