2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium

C40H89ClN3O+ — CID 174548597

IUPAC2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCl)CCCCCCCCCCCCCCCCCC.N.NCCO
InChIInChI=1S/C38H79ClN.C2H7NO.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;3-1-2-4;/h4-38H2,1-3H3;4H,1-3H2;1H3/q+1;;
InChIKeyKSYHHBYFUPAJEZ-UHFFFAOYSA-N
MW663.62 g/mol
LogP13.25
Rot. Bonds36

About 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium

2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium (PubChem CID 174548597) has the molecular formula C40H89ClN3O+ and a molecular weight of 663.62 g/mol. Its IUPAC name is 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium.

Molecular Properties

Compound Name2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium
PubChem CID174548597
Molecular FormulaC40H89ClN3O+
Molecular Weight663.62 g/mol
Exact Mass662.67
IUPAC Name2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCl)CCCCCCCCCCCCCCCCCC.N.NCCO
InChIInChI=1S/C38H79ClN.C2H7NO.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;3-1-2-4;/h4-38H2,1-3H3;4H,1-3H2;1H3/q+1;;
InChIKeyKSYHHBYFUPAJEZ-UHFFFAOYSA-N
XLogP13.25
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.62
LogP ≤ 513.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

chloromethyl-di(icosyl)-methylazanium
CID 18941643
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
azane;methyl-tri(tetradecyl)azanium
CID 172739350
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium?
The IUPAC name of 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium (CID 174548597) is 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium.
What is the SMILES notation for 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium?
The canonical SMILES for 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCl)CCCCCCCCCCCCCCCCCC.N.NCCO.
What is the InChIKey of 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium?
The InChIKey is KSYHHBYFUPAJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79ClN.C2H7NO.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;3-1-2-4;/h4-38H2,1-3H3;4H,1-3H2;1H3/q+1;;.
What are the key properties of 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium?
2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium has a molecular weight of 663.62 g/mol, XLogP of 13.25, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium is sourced from PubChem (CID 174548597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).