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

C21H46Br2N2O2 — CID 159013720

IUPAC4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide
SMILESCC1(C)CC([N+](C)(C)CCCC[N+](C)(CCO)CCO)CC(C)(C)C1.[Br-].[Br-]
InChIInChI=1S/C21H46N2O2.2BrH/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;2*1H/q+2;;/p-2
InChIKeyQXARTEIUFVPFOC-UHFFFAOYSA-L
MW518.42 g/mol
LogP-3.11
Rot. Bonds10

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

4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide (PubChem CID 159013720) has the molecular formula C21H46Br2N2O2 and a molecular weight of 518.42 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide
PubChem CID159013720
Molecular FormulaC21H46Br2N2O2
Molecular Weight518.42 g/mol
Exact Mass516.19
IUPAC Name4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide
SMILESCC1(C)CC([N+](C)(C)CCCC[N+](C)(CCO)CCO)CC(C)(C)C1.[Br-].[Br-]
InChIInChI=1S/C21H46N2O2.2BrH/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;2*1H/q+2;;/p-2
InChIKeyQXARTEIUFVPFOC-UHFFFAOYSA-L
XLogP-3.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 5-3.11
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'}

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Related Compounds

4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium
CID 159013721
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
hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
CID 139243664
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
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride
CID 158200156
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide?
The IUPAC name of 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide (CID 159013720) is 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide?
The canonical SMILES for 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide is CC1(C)CC([N+](C)(C)CCCC[N+](C)(CCO)CCO)CC(C)(C)C1.[Br-].[Br-].
What is the InChIKey of 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide?
The InChIKey is QXARTEIUFVPFOC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H46N2O2.2BrH/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;2*1H/q+2;;/p-2.
What are the key properties of 4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide?
4-[bis(2-hydroxyethyl)-methylazaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium dibromide has a molecular weight of 518.42 g/mol, XLogP of -3.11, 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 dibromide is sourced from PubChem (CID 159013720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).