dotetracontyl(trimethyl)azanium chloride

C45H94ClN — CID 141323567

IUPACdotetracontyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C45H94N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46(2,3)4;/h5-45H2,1-4H3;1H/q+1;/p-1
InChIKeyZLKOAYSOBMVAEU-UHFFFAOYSA-M
MW684.71 g/mol
LogP13.32
Rot. Bonds41

About dotetracontyl(trimethyl)azanium chloride

dotetracontyl(trimethyl)azanium chloride (PubChem CID 141323567) has the molecular formula C45H94ClN and a molecular weight of 684.71 g/mol. Its IUPAC name is dotetracontyl(trimethyl)azanium chloride.

Molecular Properties

Compound Namedotetracontyl(trimethyl)azanium chloride
PubChem CID141323567
Molecular FormulaC45H94ClN
Molecular Weight684.71 g/mol
Exact Mass683.71
IUPAC Namedotetracontyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C45H94N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46(2,3)4;/h5-45H2,1-4H3;1H/q+1;/p-1
InChIKeyZLKOAYSOBMVAEU-UHFFFAOYSA-M
XLogP13.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
dopentacontyl(trimethyl)azanium chloride
CID 118223354
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
trimethyl(octyl)azanium chloride
CID 24949
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
azane;trimethyl(tridecyl)azanium;chloride
CID 174706347
dodecyl(trimethyl)azanium;chloride;hydrochloride
CID 141284666
hexadecyl(trimethyl)azanium;chloride;hydrochloride
CID 141040318
bis(trimethyl(octadecyl)azanium);bromide;chloride
CID 155665439
hexadecyl(trimethyl)azanium;chloride;hydrate
CID 87398885

Frequently Asked Questions

What is the IUPAC name of dotetracontyl(trimethyl)azanium chloride?
The IUPAC name of dotetracontyl(trimethyl)azanium chloride (CID 141323567) is dotetracontyl(trimethyl)azanium chloride.
What is the SMILES notation for dotetracontyl(trimethyl)azanium chloride?
The canonical SMILES for dotetracontyl(trimethyl)azanium chloride is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of dotetracontyl(trimethyl)azanium chloride?
The InChIKey is ZLKOAYSOBMVAEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H94N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46(2,3)4;/h5-45H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dotetracontyl(trimethyl)azanium chloride?
dotetracontyl(trimethyl)azanium chloride has a molecular weight of 684.71 g/mol, XLogP of 13.32, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dotetracontyl(trimethyl)azanium chloride is sourced from PubChem (CID 141323567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).