dibutyl-(1-iodododecyl)-prop-2-ynylazanium

C23H45IN+ — CID 154502655

IUPACdibutyl-(1-iodododecyl)-prop-2-ynylazanium
SMILESC#CC[N+](CCCC)(CCCC)C(I)CCCCCCCCCCC
InChIInChI=1S/C23H45IN/c1-5-9-12-13-14-15-16-17-18-19-23(24)25(20-8-4,21-10-6-2)22-11-7-3/h4,23H,5-7,9-22H2,1-3H3/q+1
InChIKeyPPJJHZVNJQATCP-UHFFFAOYSA-N
MW462.52 g/mol
LogP7.72
Rot. Bonds18

About dibutyl-(1-iodododecyl)-prop-2-ynylazanium

dibutyl-(1-iodododecyl)-prop-2-ynylazanium (PubChem CID 154502655) has the molecular formula C23H45IN+ and a molecular weight of 462.52 g/mol. Its IUPAC name is dibutyl-(1-iodododecyl)-prop-2-ynylazanium.

Molecular Properties

Compound Namedibutyl-(1-iodododecyl)-prop-2-ynylazanium
PubChem CID154502655
Molecular FormulaC23H45IN+
Molecular Weight462.52 g/mol
Exact Mass462.26
IUPAC Namedibutyl-(1-iodododecyl)-prop-2-ynylazanium
SMILESC#CC[N+](CCCC)(CCCC)C(I)CCCCCCCCCCC
InChIInChI=1S/C23H45IN/c1-5-9-12-13-14-15-16-17-18-19-23(24)25(20-8-4,21-10-6-2)22-11-7-3/h4,23H,5-7,9-22H2,1-3H3/q+1
InChIKeyPPJJHZVNJQATCP-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 57.72
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
dihexyl-(1-iodoethyl)-prop-2-ynylazanium
CID 154502625
1-iodobutyl-dipropyl-prop-2-ynylazanium chloride
CID 172781710
[2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride
CID 172842297
dibutyl-octadecyl-tetradecan-5-ylazanium
CID 87948519
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
didecyl-(iodomethyl)-prop-2-ynylazanium chloride
CID 172719444
13-prop-2-ynylheptacosane
CID 170549839
tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium
CID 87746086
4-ethynyldodecane
CID 15570330
6,34-bis(prop-2-ynyl)hentetracontane
CID 123247055

Frequently Asked Questions

What is the IUPAC name of dibutyl-(1-iodododecyl)-prop-2-ynylazanium?
The IUPAC name of dibutyl-(1-iodododecyl)-prop-2-ynylazanium (CID 154502655) is dibutyl-(1-iodododecyl)-prop-2-ynylazanium.
What is the SMILES notation for dibutyl-(1-iodododecyl)-prop-2-ynylazanium?
The canonical SMILES for dibutyl-(1-iodododecyl)-prop-2-ynylazanium is C#CC[N+](CCCC)(CCCC)C(I)CCCCCCCCCCC.
What is the InChIKey of dibutyl-(1-iodododecyl)-prop-2-ynylazanium?
The InChIKey is PPJJHZVNJQATCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45IN/c1-5-9-12-13-14-15-16-17-18-19-23(24)25(20-8-4,21-10-6-2)22-11-7-3/h4,23H,5-7,9-22H2,1-3H3/q+1.
What are the key properties of dibutyl-(1-iodododecyl)-prop-2-ynylazanium?
dibutyl-(1-iodododecyl)-prop-2-ynylazanium has a molecular weight of 462.52 g/mol, XLogP of 7.72, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(1-iodododecyl)-prop-2-ynylazanium is sourced from PubChem (CID 154502655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).