hexadecan-2-yl-hexadecyl-dimethylazanium chloride

C34H72ClN — CID 141338407

IUPAChexadecan-2-yl-hexadecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C34H72N.ClH/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35(4,5)34(3)32-30-28-26-24-22-19-17-15-13-11-9-7-2;/h34H,6-33H2,1-5H3;1H/q+1;/p-1
InChIKeyULMSURROVVIHIY-UHFFFAOYSA-M
MW530.41 g/mol
LogP9.03
Rot. Bonds29

About hexadecan-2-yl-hexadecyl-dimethylazanium chloride

hexadecan-2-yl-hexadecyl-dimethylazanium chloride (PubChem CID 141338407) has the molecular formula C34H72ClN and a molecular weight of 530.41 g/mol. Its IUPAC name is hexadecan-2-yl-hexadecyl-dimethylazanium chloride.

Molecular Properties

Compound Namehexadecan-2-yl-hexadecyl-dimethylazanium chloride
PubChem CID141338407
Molecular FormulaC34H72ClN
Molecular Weight530.41 g/mol
Exact Mass529.54
IUPAC Namehexadecan-2-yl-hexadecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C34H72N.ClH/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35(4,5)34(3)32-30-28-26-24-22-19-17-15-13-11-9-7-2;/h34H,6-33H2,1-5H3;1H/q+1;/p-1
InChIKeyULMSURROVVIHIY-UHFFFAOYSA-M
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.41
LogP ≤ 59.03
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

decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
methyl-tri(octan-2-yl)azanium chloride
CID 12783666
icosan-2-yl(trimethyl)azanium chloride
CID 139396717
butyl-dimethyl-pentan-2-ylazanium
CID 123184718
ethyl-heptan-2-yl-dimethylazanium
CID 123202760
decan-2-yl(trimethyl)azanium chloride
CID 174768597
dimethyl-octyl-propan-2-ylazanium chloride
CID 162517722
hexadecyl-hydroxy-methyl-octadecan-2-ylazanium
CID 23070330
N-methyl-N-tetradecylheptadecan-2-amine oxide
CID 88638529

Frequently Asked Questions

What is the IUPAC name of hexadecan-2-yl-hexadecyl-dimethylazanium chloride?
The IUPAC name of hexadecan-2-yl-hexadecyl-dimethylazanium chloride (CID 141338407) is hexadecan-2-yl-hexadecyl-dimethylazanium chloride.
What is the SMILES notation for hexadecan-2-yl-hexadecyl-dimethylazanium chloride?
The canonical SMILES for hexadecan-2-yl-hexadecyl-dimethylazanium chloride is CCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of hexadecan-2-yl-hexadecyl-dimethylazanium chloride?
The InChIKey is ULMSURROVVIHIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H72N.ClH/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35(4,5)34(3)32-30-28-26-24-22-19-17-15-13-11-9-7-2;/h34H,6-33H2,1-5H3;1H/q+1;/p-1.
What are the key properties of hexadecan-2-yl-hexadecyl-dimethylazanium chloride?
hexadecan-2-yl-hexadecyl-dimethylazanium chloride has a molecular weight of 530.41 g/mol, XLogP of 9.03, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-2-yl-hexadecyl-dimethylazanium chloride is sourced from PubChem (CID 141338407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).