didecyl-(iodomethyl)-prop-2-ynylazanium chloride

C24H47ClIN — CID 172719444

IUPACdidecyl-(iodomethyl)-prop-2-ynylazanium chloride
SMILESC#CC[N+](CI)(CCCCCCCCCC)CCCCCCCCCC.[Cl-]
InChIInChI=1S/C24H47IN.ClH/c1-4-7-9-11-13-15-17-19-22-26(24-25,21-6-3)23-20-18-16-14-12-10-8-5-2;/h3H,4-5,7-24H2,1-2H3;1H/q+1;/p-1
InChIKeyGHQJIYDQJORTSL-UHFFFAOYSA-M
MW512.00 g/mol
LogP5.11
Rot. Bonds20

About didecyl-(iodomethyl)-prop-2-ynylazanium chloride

didecyl-(iodomethyl)-prop-2-ynylazanium chloride (PubChem CID 172719444) has the molecular formula C24H47ClIN and a molecular weight of 512.00 g/mol. Its IUPAC name is didecyl-(iodomethyl)-prop-2-ynylazanium chloride.

Molecular Properties

Compound Namedidecyl-(iodomethyl)-prop-2-ynylazanium chloride
PubChem CID172719444
Molecular FormulaC24H47ClIN
Molecular Weight512.00 g/mol
Exact Mass511.24
IUPAC Namedidecyl-(iodomethyl)-prop-2-ynylazanium chloride
SMILESC#CC[N+](CI)(CCCCCCCCCC)CCCCCCCCCC.[Cl-]
InChIInChI=1S/C24H47IN.ClH/c1-4-7-9-11-13-15-17-19-22-26(24-25,21-6-3)23-20-18-16-14-12-10-8-5-2;/h3H,4-5,7-24H2,1-2H3;1H/q+1;/p-1
InChIKeyGHQJIYDQJORTSL-UHFFFAOYSA-M
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diheptyl(dioctyl)azanium chloride
CID 87777237
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
CID 11505983
tetradodecylazanium chloride
CID 14029864
tetra(undecyl)azanium chloride
CID 86229497
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
dibutyl(dihexadecyl)azanium chloride
CID 87778770
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
silicon(4+);tetrahexadecylazanium;tetrachloride
CID 21141680
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796
decyl-tri(undecyl)azanium
CID 87810629
trihexyl(nonyl)azanium
CID 87777679

Frequently Asked Questions

What is the IUPAC name of didecyl-(iodomethyl)-prop-2-ynylazanium chloride?
The IUPAC name of didecyl-(iodomethyl)-prop-2-ynylazanium chloride (CID 172719444) is didecyl-(iodomethyl)-prop-2-ynylazanium chloride.
What is the SMILES notation for didecyl-(iodomethyl)-prop-2-ynylazanium chloride?
The canonical SMILES for didecyl-(iodomethyl)-prop-2-ynylazanium chloride is C#CC[N+](CI)(CCCCCCCCCC)CCCCCCCCCC.[Cl-].
What is the InChIKey of didecyl-(iodomethyl)-prop-2-ynylazanium chloride?
The InChIKey is GHQJIYDQJORTSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H47IN.ClH/c1-4-7-9-11-13-15-17-19-22-26(24-25,21-6-3)23-20-18-16-14-12-10-8-5-2;/h3H,4-5,7-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of didecyl-(iodomethyl)-prop-2-ynylazanium chloride?
didecyl-(iodomethyl)-prop-2-ynylazanium chloride has a molecular weight of 512.00 g/mol, XLogP of 5.11, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl-(iodomethyl)-prop-2-ynylazanium chloride is sourced from PubChem (CID 172719444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).