3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide

C10H21BrN2O3 — CID 23623162

IUPAC3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide
SMILESBr.CC(=O)[O-].C[N+](C)(CCO)CCCC#N
InChIInChI=1S/C8H17N2O.C2H4O2.BrH/c1-10(2,7-8-11)6-4-3-5-9;1-2(3)4;/h11H,3-4,6-8H2,1-2H3;1H3,(H,3,4);1H/q+1;;/p-1
InChIKeyNMCRDEFTLXDUEG-UHFFFAOYSA-M
MW297.19 g/mol
LogP-0.31
Rot. Bonds5

About 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide

3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide (PubChem CID 23623162) has the molecular formula C10H21BrN2O3 and a molecular weight of 297.19 g/mol. Its IUPAC name is 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide.

Molecular Properties

Compound Name3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide
PubChem CID23623162
Molecular FormulaC10H21BrN2O3
Molecular Weight297.19 g/mol
Exact Mass296.07
IUPAC Name3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide
SMILESBr.CC(=O)[O-].C[N+](C)(CCO)CCCC#N
InChIInChI=1S/C8H17N2O.C2H4O2.BrH/c1-10(2,7-8-11)6-4-3-5-9;1-2(3)4;/h11H,3-4,6-8H2,1-2H3;1H3,(H,3,4);1H/q+1;;/p-1
InChIKeyNMCRDEFTLXDUEG-UHFFFAOYSA-M
XLogP-0.31
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl-(2-hydroxyethyl)-dimethylazanium;acetate;bromide
CID 23623148
2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
6-[cyanomethyl(dimethyl)azaniumyl]hexanoate
CID 58621855
dibutyl-(3-cyanopropyl)-methylazanium
CID 59019089
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
CID 172747329
ethane;5-hydroxypentanenitrile
CID 144859936
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
CID 142637190
N,N-dimethylacetamide;hexanedinitrile
CID 163600575
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
2-cyanoethyl-dimethyl-tetradecylazanium
CID 14625576
2-cyanoethyl-dodecyl-dimethylazanium
CID 14625450

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide?
The IUPAC name of 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide (CID 23623162) is 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide.
What is the SMILES notation for 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide?
The canonical SMILES for 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide is Br.CC(=O)[O-].C[N+](C)(CCO)CCCC#N.
What is the InChIKey of 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide?
The InChIKey is NMCRDEFTLXDUEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2O.C2H4O2.BrH/c1-10(2,7-8-11)6-4-3-5-9;1-2(3)4;/h11H,3-4,6-8H2,1-2H3;1H3,(H,3,4);1H/q+1;;/p-1.
What are the key properties of 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide?
3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide has a molecular weight of 297.19 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl-(2-hydroxyethyl)-dimethylazanium;acetate;hydrobromide is sourced from PubChem (CID 23623162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).