hexatetracontyl(trimethyl)azanium chloride

C49H102ClN — CID 118223387

IUPAChexatetracontyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C49H102N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50(2,3)4;/h5-49H2,1-4H3;1H/q+1;/p-1
InChIKeyFWWSXSRLSCGACP-UHFFFAOYSA-M
MW740.81 g/mol
LogP14.88
Rot. Bonds45

About hexatetracontyl(trimethyl)azanium chloride

hexatetracontyl(trimethyl)azanium chloride (PubChem CID 118223387) has the molecular formula C49H102ClN and a molecular weight of 740.81 g/mol. Its IUPAC name is hexatetracontyl(trimethyl)azanium chloride.

Molecular Properties

Compound Namehexatetracontyl(trimethyl)azanium chloride
PubChem CID118223387
Molecular FormulaC49H102ClN
Molecular Weight740.81 g/mol
Exact Mass739.77
IUPAC Namehexatetracontyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C49H102N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50(2,3)4;/h5-49H2,1-4H3;1H/q+1;/p-1
InChIKeyFWWSXSRLSCGACP-UHFFFAOYSA-M
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 514.88
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
dotetracontyl(trimethyl)azanium chloride
CID 141323567
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 hexatetracontyl(trimethyl)azanium chloride?
The IUPAC name of hexatetracontyl(trimethyl)azanium chloride (CID 118223387) is hexatetracontyl(trimethyl)azanium chloride.
What is the SMILES notation for hexatetracontyl(trimethyl)azanium chloride?
The canonical SMILES for hexatetracontyl(trimethyl)azanium chloride is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of hexatetracontyl(trimethyl)azanium chloride?
The InChIKey is FWWSXSRLSCGACP-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H102N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50(2,3)4;/h5-49H2,1-4H3;1H/q+1;/p-1.
What are the key properties of hexatetracontyl(trimethyl)azanium chloride?
hexatetracontyl(trimethyl)azanium chloride has a molecular weight of 740.81 g/mol, XLogP of 14.88, 45 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexatetracontyl(trimethyl)azanium chloride is sourced from PubChem (CID 118223387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).