bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride

C18H40ClNO3 — CID 15775232

IUPACbis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride
SMILESCC(C)CCCCCCCOCCC[N+](C)(CCO)CCO.[Cl-]
InChIInChI=1S/C18H40NO3.ClH/c1-18(2)10-7-5-4-6-8-16-22-17-9-11-19(3,12-14-20)13-15-21;/h18,20-21H,4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyATLODDUCQYLFJW-UHFFFAOYSA-M
MW353.98 g/mol
LogP-0.18
Rot. Bonds16

About bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride

bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride (PubChem CID 15775232) has the molecular formula C18H40ClNO3 and a molecular weight of 353.98 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride
PubChem CID15775232
Molecular FormulaC18H40ClNO3
Molecular Weight353.98 g/mol
Exact Mass353.27
IUPAC Namebis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride
SMILESCC(C)CCCCCCCOCCC[N+](C)(CCO)CCO.[Cl-]
InChIInChI=1S/C18H40NO3.ClH/c1-18(2)10-7-5-4-6-8-16-22-17-9-11-19(3,12-14-20)13-15-21;/h18,20-21H,4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyATLODDUCQYLFJW-UHFFFAOYSA-M
XLogP-0.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.98
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(8-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139989592
2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87339200
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(11-methyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100929205
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
methyl-tris(8-methylnonyl)azanium
CID 19958085
2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium
CID 139716436
11-methyl-1-propoxydodecane;propane-1,2-diol
CID 88605951
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride
CID 23451655
10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 54607801
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride (CID 15775232) is bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride is CC(C)CCCCCCCOCCC[N+](C)(CCO)CCO.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride?
The InChIKey is ATLODDUCQYLFJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40NO3.ClH/c1-18(2)10-7-5-4-6-8-16-22-17-9-11-19(3,12-14-20)13-15-21;/h18,20-21H,4-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride?
bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride has a molecular weight of 353.98 g/mol, XLogP of -0.18, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride is sourced from PubChem (CID 15775232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).