dihexyl-(1-iodoethyl)-prop-2-ynylazanium

C17H33IN+ — CID 154502625

IUPACdihexyl-(1-iodoethyl)-prop-2-ynylazanium
SMILESC#CC[N+](CCCCCC)(CCCCCC)C(C)I
InChIInChI=1S/C17H33IN/c1-5-8-10-12-15-19(14-7-3,17(4)18)16-13-11-9-6-2/h3,17H,5-6,8-16H2,1-2,4H3/q+1
InChIKeyMIXYLOSJOKXIBY-UHFFFAOYSA-N
MW378.36 g/mol
LogP5.38
Rot. Bonds12

About dihexyl-(1-iodoethyl)-prop-2-ynylazanium

dihexyl-(1-iodoethyl)-prop-2-ynylazanium (PubChem CID 154502625) has the molecular formula C17H33IN+ and a molecular weight of 378.36 g/mol. Its IUPAC name is dihexyl-(1-iodoethyl)-prop-2-ynylazanium.

Molecular Properties

Compound Namedihexyl-(1-iodoethyl)-prop-2-ynylazanium
PubChem CID154502625
Molecular FormulaC17H33IN+
Molecular Weight378.36 g/mol
Exact Mass378.17
IUPAC Namedihexyl-(1-iodoethyl)-prop-2-ynylazanium
SMILESC#CC[N+](CCCCCC)(CCCCCC)C(C)I
InChIInChI=1S/C17H33IN/c1-5-8-10-12-15-19(14-7-3,17(4)18)16-13-11-9-6-2/h3,17H,5-6,8-16H2,1-2,4H3/q+1
InChIKeyMIXYLOSJOKXIBY-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.36
LogP ≤ 55.38
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

1-iodododecyl-dipentyl-prop-2-ynylazanium
CID 154502656
1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride
CID 172825726
dibutyl-(1-iodododecyl)-prop-2-ynylazanium
CID 154502655
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
[2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride
CID 172842297
didecyl-(iodomethyl)-prop-2-ynylazanium chloride
CID 172719444
1-iodobutyl-dipropyl-prop-2-ynylazanium chloride
CID 172781710
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
1-(diethylamino)ethyl-trioctylazanium
CID 174309337
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
dihexyl-methyl-pentylazanium
CID 23534989
trimethyl(tetradecyl)azanium
CID 14251

Frequently Asked Questions

What is the IUPAC name of dihexyl-(1-iodoethyl)-prop-2-ynylazanium?
The IUPAC name of dihexyl-(1-iodoethyl)-prop-2-ynylazanium (CID 154502625) is dihexyl-(1-iodoethyl)-prop-2-ynylazanium.
What is the SMILES notation for dihexyl-(1-iodoethyl)-prop-2-ynylazanium?
The canonical SMILES for dihexyl-(1-iodoethyl)-prop-2-ynylazanium is C#CC[N+](CCCCCC)(CCCCCC)C(C)I.
What is the InChIKey of dihexyl-(1-iodoethyl)-prop-2-ynylazanium?
The InChIKey is MIXYLOSJOKXIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33IN/c1-5-8-10-12-15-19(14-7-3,17(4)18)16-13-11-9-6-2/h3,17H,5-6,8-16H2,1-2,4H3/q+1.
What are the key properties of dihexyl-(1-iodoethyl)-prop-2-ynylazanium?
dihexyl-(1-iodoethyl)-prop-2-ynylazanium has a molecular weight of 378.36 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl-(1-iodoethyl)-prop-2-ynylazanium is sourced from PubChem (CID 154502625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).