17-hexadecyltritriacontan-17-ylazanium iodide

C49H102IN — CID 170692960

IUPAC17-hexadecyltritriacontan-17-ylazanium iodide
SMILESCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C49H101N.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(50,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-48,50H2,1-3H3;1H
InChIKeyVJVNMUCNZDJRMA-UHFFFAOYSA-N
MW832.27 g/mol
LogP14.59
Rot. Bonds45

About 17-hexadecyltritriacontan-17-ylazanium iodide

17-hexadecyltritriacontan-17-ylazanium iodide (PubChem CID 170692960) has the molecular formula C49H102IN and a molecular weight of 832.27 g/mol. Its IUPAC name is 17-hexadecyltritriacontan-17-ylazanium iodide.

Molecular Properties

Compound Name17-hexadecyltritriacontan-17-ylazanium iodide
PubChem CID170692960
Molecular FormulaC49H102IN
Molecular Weight832.27 g/mol
Exact Mass831.71
IUPAC Name17-hexadecyltritriacontan-17-ylazanium iodide
SMILESCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C49H101N.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(50,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-48,50H2,1-3H3;1H
InChIKeyVJVNMUCNZDJRMA-UHFFFAOYSA-N
XLogP14.59
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.27
LogP ≤ 514.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride
CID 139895297
[(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride
CID 139769370
2-methyltricosan-2-ylazanium chloride
CID 22269541
azanium;13-methylpentacosan-13-ylazanium;difluoride
CID 141148559
6,6-dipentylpentadecane
CID 152650171
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
calcium;hydride;octane
CID 173403164
13-methyl-13-octylhentriacontane
CID 173152457
10,10-dibutylicosane
CID 151498539
11-methyl-11-nonylhenicosane
CID 19690388

Frequently Asked Questions

What is the IUPAC name of 17-hexadecyltritriacontan-17-ylazanium iodide?
The IUPAC name of 17-hexadecyltritriacontan-17-ylazanium iodide (CID 170692960) is 17-hexadecyltritriacontan-17-ylazanium iodide.
What is the SMILES notation for 17-hexadecyltritriacontan-17-ylazanium iodide?
The canonical SMILES for 17-hexadecyltritriacontan-17-ylazanium iodide is CCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[I-].
What is the InChIKey of 17-hexadecyltritriacontan-17-ylazanium iodide?
The InChIKey is VJVNMUCNZDJRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H101N.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(50,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-48,50H2,1-3H3;1H.
What are the key properties of 17-hexadecyltritriacontan-17-ylazanium iodide?
17-hexadecyltritriacontan-17-ylazanium iodide has a molecular weight of 832.27 g/mol, XLogP of 14.59, 45 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hexadecyltritriacontan-17-ylazanium iodide is sourced from PubChem (CID 170692960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).