methyl(dioctadecyl)azanium chlorite

C37H78ClNO2 — CID 87492098

IUPACmethyl(dioctadecyl)azanium chlorite
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.[O-][Cl+][O-]
InChIInChI=1S/C37H77N.ClO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2-1-3/h4-37H2,1-3H3;/q;-1/p+1
InChIKeyJRYXUMJNWXBJPQ-UHFFFAOYSA-O
MW604.49 g/mol
LogP9.65
Rot. Bonds34

About methyl(dioctadecyl)azanium chlorite

methyl(dioctadecyl)azanium chlorite (PubChem CID 87492098) has the molecular formula C37H78ClNO2 and a molecular weight of 604.49 g/mol. Its IUPAC name is methyl(dioctadecyl)azanium chlorite.

Molecular Properties

Compound Namemethyl(dioctadecyl)azanium chlorite
PubChem CID87492098
Molecular FormulaC37H78ClNO2
Molecular Weight604.49 g/mol
Exact Mass603.57
IUPAC Namemethyl(dioctadecyl)azanium chlorite
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.[O-][Cl+][O-]
InChIInChI=1S/C37H77N.ClO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2-1-3/h4-37H2,1-3H3;/q;-1/p+1
InChIKeyJRYXUMJNWXBJPQ-UHFFFAOYSA-O
XLogP9.65
TPSA50.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl-octyl-pentylazanium bromide
CID 139956021
docosyl-methyl-tetradecylazanium chloride
CID 141288943
heptyl-hexyl-methylazanium bromide
CID 139955900
methyl-di(undecyl)azanium iodide
CID 139956406
didecyl(methyl)azanium acetate
CID 122696251
ethyl-hexacosyl-methylazanium chloride
CID 87596133
dodecyl-ethyl-methylazanium bromide
CID 87851424
2-chloroethyl-methyl-octadecylazanium chloride
CID 86722748
2-hydroxyethyl-methyl-tetradecylazanium bromide
CID 134159623
bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane
CID 141074915
3-carboxypropyl-methyl-tetradecylazanium
CID 145097608
dimethyl(octacosyl)azanium bromide
CID 140977947

Frequently Asked Questions

What is the IUPAC name of methyl(dioctadecyl)azanium chlorite?
The IUPAC name of methyl(dioctadecyl)azanium chlorite (CID 87492098) is methyl(dioctadecyl)azanium chlorite.
What is the SMILES notation for methyl(dioctadecyl)azanium chlorite?
The canonical SMILES for methyl(dioctadecyl)azanium chlorite is CCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.[O-][Cl+][O-].
What is the InChIKey of methyl(dioctadecyl)azanium chlorite?
The InChIKey is JRYXUMJNWXBJPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H77N.ClO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2-1-3/h4-37H2,1-3H3;/q;-1/p+1.
What are the key properties of methyl(dioctadecyl)azanium chlorite?
methyl(dioctadecyl)azanium chlorite has a molecular weight of 604.49 g/mol, XLogP of 9.65, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(dioctadecyl)azanium chlorite is sourced from PubChem (CID 87492098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).