4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium

C21H46N2O2+2 — CID 159013721

IUPAC4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium
SMILESCC1(C)CC([N+](C)(C)CCCC[N+](C)(CCO)CCO)CC(C)(C)C1
InChIInChI=1S/C21H46N2O2/c1-20(2)16-19(17-21(3,4)18-20)22(5,6)10-8-9-11-23(7,12-14-24)13-15-25/h19,24-25H,8-18H2,1-7H3/q+2
InChIKeyJSUZASBUNDYWDZ-UHFFFAOYSA-N
MW358.61 g/mol
LogP2.88
Rot. Bonds10

About 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium

4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium (PubChem CID 159013721) has the molecular formula C21H46N2O2+2 and a molecular weight of 358.61 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium
PubChem CID159013721
Molecular FormulaC21H46N2O2+2
Molecular Weight358.61 g/mol
Exact Mass358.35
IUPAC Name4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium
SMILESCC1(C)CC([N+](C)(C)CCCC[N+](C)(CCO)CCO)CC(C)(C)C1
InChIInChI=1S/C21H46N2O2/c1-20(2)16-19(17-21(3,4)18-20)22(5,6)10-8-9-11-23(7,12-14-24)13-15-25/h19,24-25H,8-18H2,1-7H3/q+2
InChIKeyJSUZASBUNDYWDZ-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide
CID 159013720
4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide
CID 158701783
10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 54607801
tris(2-hydroxyethyl)-methylazanium tetrafluoroborate
CID 18442246
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
CID 134338102
CID 166570488
CID 166570488
3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate
CID 164809698
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968
hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
CID 139243664
(1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium
CID 87691550

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium?
The IUPAC name of 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium (CID 159013721) is 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium?
The canonical SMILES for 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium is CC1(C)CC([N+](C)(C)CCCC[N+](C)(CCO)CCO)CC(C)(C)C1.
What is the InChIKey of 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium?
The InChIKey is JSUZASBUNDYWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O2/c1-20(2)16-19(17-21(3,4)18-20)22(5,6)10-8-9-11-23(7,12-14-24)13-15-25/h19,24-25H,8-18H2,1-7H3/q+2.
What are the key properties of 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium?
4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium has a molecular weight of 358.61 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium is sourced from PubChem (CID 159013721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).