1-iodododecyl-dipentyl-prop-2-ynylazanium

C25H49IN+ — CID 154502656

IUPAC1-iodododecyl-dipentyl-prop-2-ynylazanium
SMILESC#CC[N+](CCCCC)(CCCCC)C(I)CCCCCCCCCCC
InChIInChI=1S/C25H49IN/c1-5-9-12-13-14-15-16-17-18-21-25(26)27(22-8-4,23-19-10-6-2)24-20-11-7-3/h4,25H,5-7,9-24H2,1-3H3/q+1
InChIKeyJOTVCWNIXVKYKD-UHFFFAOYSA-N
MW490.58 g/mol
LogP8.50
Rot. Bonds20

About 1-iodododecyl-dipentyl-prop-2-ynylazanium

1-iodododecyl-dipentyl-prop-2-ynylazanium (PubChem CID 154502656) has the molecular formula C25H49IN+ and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-iodododecyl-dipentyl-prop-2-ynylazanium.

Molecular Properties

Compound Name1-iodododecyl-dipentyl-prop-2-ynylazanium
PubChem CID154502656
Molecular FormulaC25H49IN+
Molecular Weight490.58 g/mol
Exact Mass490.29
IUPAC Name1-iodododecyl-dipentyl-prop-2-ynylazanium
SMILESC#CC[N+](CCCCC)(CCCCC)C(I)CCCCCCCCCCC
InChIInChI=1S/C25H49IN/c1-5-9-12-13-14-15-16-17-18-21-25(26)27(22-8-4,23-19-10-6-2)24-20-11-7-3/h4,25H,5-7,9-24H2,1-3H3/q+1
InChIKeyJOTVCWNIXVKYKD-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 58.50
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'}

Analyze 1-iodododecyl-dipentyl-prop-2-ynylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride
CID 172825726
dibutyl-(1-iodododecyl)-prop-2-ynylazanium
CID 154502655
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
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
didecyl-(iodomethyl)-prop-2-ynylazanium chloride
CID 172719444
tris-decyl(dodecan-3-yl)azanium
CID 157450387
[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium
CID 87306483
dibutyl-octadecyl-tetradecan-5-ylazanium
CID 87948519
13-prop-2-ynylheptacosane
CID 170549839
4-ethynyldodecane
CID 15570330

Frequently Asked Questions

What is the IUPAC name of 1-iodododecyl-dipentyl-prop-2-ynylazanium?
The IUPAC name of 1-iodododecyl-dipentyl-prop-2-ynylazanium (CID 154502656) is 1-iodododecyl-dipentyl-prop-2-ynylazanium.
What is the SMILES notation for 1-iodododecyl-dipentyl-prop-2-ynylazanium?
The canonical SMILES for 1-iodododecyl-dipentyl-prop-2-ynylazanium is C#CC[N+](CCCCC)(CCCCC)C(I)CCCCCCCCCCC.
What is the InChIKey of 1-iodododecyl-dipentyl-prop-2-ynylazanium?
The InChIKey is JOTVCWNIXVKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49IN/c1-5-9-12-13-14-15-16-17-18-21-25(26)27(22-8-4,23-19-10-6-2)24-20-11-7-3/h4,25H,5-7,9-24H2,1-3H3/q+1.
What are the key properties of 1-iodododecyl-dipentyl-prop-2-ynylazanium?
1-iodododecyl-dipentyl-prop-2-ynylazanium has a molecular weight of 490.58 g/mol, XLogP of 8.50, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodododecyl-dipentyl-prop-2-ynylazanium is sourced from PubChem (CID 154502656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).