docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride

C65H142Cl3N3 — CID 160555820

IUPACdocosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C25H54N.C21H46N.C19H42N.3ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;;/h5-25H2,1-4H3;5-21H2,1-4H3;5-19H2,1-4H3;3*1H/q3*+1;;;/p-3
InChIKeyQYQYYSXHTPFSTH-UHFFFAOYSA-K
MW1072.23 g/mol
LogP12.65
Rot. Bonds53

About docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride

docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride (PubChem CID 160555820) has the molecular formula C65H142Cl3N3 and a molecular weight of 1072.23 g/mol. Its IUPAC name is docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride.

Molecular Properties

Compound Namedocosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
PubChem CID160555820
Molecular FormulaC65H142Cl3N3
Molecular Weight1072.23 g/mol
Exact Mass1070.03
IUPAC Namedocosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C25H54N.C21H46N.C19H42N.3ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;;/h5-25H2,1-4H3;5-21H2,1-4H3;5-19H2,1-4H3;3*1H/q3*+1;;;/p-3
InChIKeyQYQYYSXHTPFSTH-UHFFFAOYSA-K
XLogP12.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds53
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.23
LogP ≤ 512.65
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
dotetracontyl(trimethyl)azanium chloride
CID 141323567
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 docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride?
The IUPAC name of docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride (CID 160555820) is docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride.
What is the SMILES notation for docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride?
The canonical SMILES for docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].
What is the InChIKey of docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride?
The InChIKey is QYQYYSXHTPFSTH-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H54N.C21H46N.C19H42N.3ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;;/h5-25H2,1-4H3;5-21H2,1-4H3;5-19H2,1-4H3;3*1H/q3*+1;;;/p-3.
What are the key properties of docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride?
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride has a molecular weight of 1072.23 g/mol, XLogP of 12.65, 53 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride is sourced from PubChem (CID 160555820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).