3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide

C20H44IN2O3- — CID 3026710

IUPAC3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide
SMILESCCCCC[N+](CCCO)(CCCCC)CCCCC.CNC(=O)[O-].[I-]
InChIInChI=1S/C18H40NO.C2H5NO2.HI/c1-4-7-10-14-19(17-13-18-20,15-11-8-5-2)16-12-9-6-3;1-3-2(4)5;/h20H,4-18H2,1-3H3;3H,1H3,(H,4,5);1H/q+1;;/p-2
InChIKeyFHJOTNGRZQELIT-UHFFFAOYSA-L
MW487.49 g/mol
LogP0.31
Rot. Bonds15

About 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide

3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide (PubChem CID 3026710) has the molecular formula C20H44IN2O3- and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide.

Molecular Properties

Compound Name3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide
PubChem CID3026710
Molecular FormulaC20H44IN2O3-
Molecular Weight487.49 g/mol
Exact Mass487.24
IUPAC Name3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide
SMILESCCCCC[N+](CCCO)(CCCCC)CCCCC.CNC(=O)[O-].[I-]
InChIInChI=1S/C18H40NO.C2H5NO2.HI/c1-4-7-10-14-19(17-13-18-20,15-11-8-5-2)16-12-9-6-3;1-3-2(4)5;/h20H,4-18H2,1-3H3;3H,1H3,(H,4,5);1H/q+1;;/p-2
InChIKeyFHJOTNGRZQELIT-UHFFFAOYSA-L
XLogP0.31
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide 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

butyl-(3-hydroxypropyl)-dipentylazanium bromide
CID 139955349
trihexyl(4-hydroxybutyl)azanium iodide
CID 139954035
butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
CID 139954430
tridodecyl(12-hydroxydodecyl)azanium
CID 87522779
trihexyl(4-hydroxybutyl)azanium
CID 139954036
tris(4-hydroxybutyl)-octylazanium
CID 175345336
bis(tetrabutylazanium);carbonate
CID 14746847
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
tributyl(10-hydroxydecyl)azanium
CID 86017062
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
6-hydroxyhexanoate;tetrabutylazanium
CID 156828244
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide?
The IUPAC name of 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide (CID 3026710) is 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide.
What is the SMILES notation for 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide?
The canonical SMILES for 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide is CCCCC[N+](CCCO)(CCCCC)CCCCC.CNC(=O)[O-].[I-].
What is the InChIKey of 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide?
The InChIKey is FHJOTNGRZQELIT-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H40NO.C2H5NO2.HI/c1-4-7-10-14-19(17-13-18-20,15-11-8-5-2)16-12-9-6-3;1-3-2(4)5;/h20H,4-18H2,1-3H3;3H,1H3,(H,4,5);1H/q+1;;/p-2.
What are the key properties of 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide?
3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide has a molecular weight of 487.49 g/mol, XLogP of 0.31, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl(tripentyl)azanium;N-methylcarbamate;iodide is sourced from PubChem (CID 3026710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).