dimethyl-nonacosan-13-yl-octadecylazanium chloride

C49H102ClN — CID 176902314

IUPACdimethyl-nonacosan-13-yl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C49H102N.ClH/c1-6-9-12-15-18-21-24-26-28-29-31-33-36-39-42-45-48-50(4,5)49(46-43-40-37-34-23-20-17-14-11-8-3)47-44-41-38-35-32-30-27-25-22-19-16-13-10-7-2;/h49H,6-48H2,1-5H3;1H/q+1;/p-1
InChIKeyDTRZRDCFSUBQSL-UHFFFAOYSA-M
MW740.81 g/mol
LogP14.88
Rot. Bonds44

About dimethyl-nonacosan-13-yl-octadecylazanium chloride

dimethyl-nonacosan-13-yl-octadecylazanium chloride (PubChem CID 176902314) has the molecular formula C49H102ClN and a molecular weight of 740.81 g/mol. Its IUPAC name is dimethyl-nonacosan-13-yl-octadecylazanium chloride.

Molecular Properties

Compound Namedimethyl-nonacosan-13-yl-octadecylazanium chloride
PubChem CID176902314
Molecular FormulaC49H102ClN
Molecular Weight740.81 g/mol
Exact Mass739.77
IUPAC Namedimethyl-nonacosan-13-yl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C49H102N.ClH/c1-6-9-12-15-18-21-24-26-28-29-31-33-36-39-42-45-48-50(4,5)49(46-43-40-37-34-23-20-17-14-11-8-3)47-44-41-38-35-32-30-27-25-22-19-16-13-10-7-2;/h49H,6-48H2,1-5H3;1H/q+1;/p-1
InChIKeyDTRZRDCFSUBQSL-UHFFFAOYSA-M
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
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

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CID 22995160
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hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998
trimethyl(octadecan-9-yl)azanium chloride
CID 86184812
decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
dimethyl-octyl-propan-2-ylazanium chloride
CID 162517722
dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium
CID 53406146
docosan-3-yl(trimethyl)azanium chloride
CID 87279743

Frequently Asked Questions

What is the IUPAC name of dimethyl-nonacosan-13-yl-octadecylazanium chloride?
The IUPAC name of dimethyl-nonacosan-13-yl-octadecylazanium chloride (CID 176902314) is dimethyl-nonacosan-13-yl-octadecylazanium chloride.
What is the SMILES notation for dimethyl-nonacosan-13-yl-octadecylazanium chloride?
The canonical SMILES for dimethyl-nonacosan-13-yl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-nonacosan-13-yl-octadecylazanium chloride?
The InChIKey is DTRZRDCFSUBQSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H102N.ClH/c1-6-9-12-15-18-21-24-26-28-29-31-33-36-39-42-45-48-50(4,5)49(46-43-40-37-34-23-20-17-14-11-8-3)47-44-41-38-35-32-30-27-25-22-19-16-13-10-7-2;/h49H,6-48H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-nonacosan-13-yl-octadecylazanium chloride?
dimethyl-nonacosan-13-yl-octadecylazanium chloride has a molecular weight of 740.81 g/mol, XLogP of 14.88, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-nonacosan-13-yl-octadecylazanium chloride is sourced from PubChem (CID 176902314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).