bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium

C13H32N2O3+2 — CID 159063844

IUPACbis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium
SMILESCCC[N+](C)(CCO)CC[N+](C)(CCO)CCO
InChIInChI=1S/C13H32N2O3/c1-4-5-14(2,8-11-16)6-7-15(3,9-12-17)10-13-18/h16-18H,4-13H2,1-3H3/q+2
InChIKeyMGSBDSQLANIXSH-UHFFFAOYSA-N
MW264.41 g/mol
LogP-0.73
Rot. Bonds11

About bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium

bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium (PubChem CID 159063844) has the molecular formula C13H32N2O3+2 and a molecular weight of 264.41 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium
PubChem CID159063844
Molecular FormulaC13H32N2O3+2
Molecular Weight264.41 g/mol
Exact Mass264.24
IUPAC Namebis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium
SMILESCCC[N+](C)(CCO)CC[N+](C)(CCO)CCO
InChIInChI=1S/C13H32N2O3/c1-4-5-14(2,8-11-16)6-7-15(3,9-12-17)10-13-18/h16-18H,4-13H2,1-3H3/q+2
InChIKeyMGSBDSQLANIXSH-UHFFFAOYSA-N
XLogP-0.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-hydroxyethyl-methyl-dipropylazanium
CID 88813564
2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium
CID 134553320
bis(hydroxymethyl)-methyl-propylazanium
CID 174797538
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 22833505
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
tris(2-hydroxyethyl)-methylazanium tetrafluoroborate
CID 18442246
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 54607801
5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
CID 159049358
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium?
The IUPAC name of bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium (CID 159063844) is bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium?
The canonical SMILES for bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium is CCC[N+](C)(CCO)CC[N+](C)(CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium?
The InChIKey is MGSBDSQLANIXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H32N2O3/c1-4-5-14(2,8-11-16)6-7-15(3,9-12-17)10-13-18/h16-18H,4-13H2,1-3H3/q+2.
What are the key properties of bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium?
bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium has a molecular weight of 264.41 g/mol, XLogP of -0.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium is sourced from PubChem (CID 159063844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).