azanium;octacosane;chloride

C28H62ClN — CID 172810874

IUPACazanium;octacosane;chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Cl-].[NH4+]
InChIInChI=1S/C28H58.ClH.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-28H2,1-2H3;1H;1H3
InChIKeySDRUCQTTXPDPGF-UHFFFAOYSA-N
MW448.26 g/mol
LogP8.55
Rot. Bonds25

About azanium;octacosane;chloride

azanium;octacosane;chloride (PubChem CID 172810874) has the molecular formula C28H62ClN and a molecular weight of 448.26 g/mol. Its IUPAC name is azanium;octacosane;chloride.

Molecular Properties

Compound Nameazanium;octacosane;chloride
PubChem CID172810874
Molecular FormulaC28H62ClN
Molecular Weight448.26 g/mol
Exact Mass447.46
IUPAC Nameazanium;octacosane;chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Cl-].[NH4+]
InChIInChI=1S/C28H58.ClH.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-28H2,1-2H3;1H;1H3
InChIKeySDRUCQTTXPDPGF-UHFFFAOYSA-N
XLogP8.55
TPSA36.50 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.26
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

azanium;dodecane;chloride
CID 172693740
undecane chloride
CID 19736895
magnesium;undecane;dichloride
CID 175829094
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
henoctacontane
CID 22086342
triacontane
CID 12535

Frequently Asked Questions

What is the IUPAC name of azanium;octacosane;chloride?
The IUPAC name of azanium;octacosane;chloride (CID 172810874) is azanium;octacosane;chloride.
What is the SMILES notation for azanium;octacosane;chloride?
The canonical SMILES for azanium;octacosane;chloride is CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Cl-].[NH4+].
What is the InChIKey of azanium;octacosane;chloride?
The InChIKey is SDRUCQTTXPDPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58.ClH.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-28H2,1-2H3;1H;1H3.
What are the key properties of azanium;octacosane;chloride?
azanium;octacosane;chloride has a molecular weight of 448.26 g/mol, XLogP of 8.55, 25 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;octacosane;chloride is sourced from PubChem (CID 172810874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).