hexyl-(hydroxymethyl)-methyl-pentylazanium iodide

C13H30INO — CID 139955759

IUPAChexyl-(hydroxymethyl)-methyl-pentylazanium iodide
SMILESCCCCCC[N+](C)(CO)CCCCC.[I-]
InChIInChI=1S/C13H30NO.HI/c1-4-6-8-10-12-14(3,13-15)11-9-7-5-2;/h15H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyFJFBXRYLIDHREI-UHFFFAOYSA-M
MW343.29 g/mol
LogP0.16
Rot. Bonds10

About hexyl-(hydroxymethyl)-methyl-pentylazanium iodide

hexyl-(hydroxymethyl)-methyl-pentylazanium iodide (PubChem CID 139955759) has the molecular formula C13H30INO and a molecular weight of 343.29 g/mol. Its IUPAC name is hexyl-(hydroxymethyl)-methyl-pentylazanium iodide.

Molecular Properties

Compound Namehexyl-(hydroxymethyl)-methyl-pentylazanium iodide
PubChem CID139955759
Molecular FormulaC13H30INO
Molecular Weight343.29 g/mol
Exact Mass343.14
IUPAC Namehexyl-(hydroxymethyl)-methyl-pentylazanium iodide
SMILESCCCCCC[N+](C)(CO)CCCCC.[I-]
InChIInChI=1S/C13H30NO.HI/c1-4-6-8-10-12-14(3,13-15)11-9-7-5-2;/h15H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyFJFBXRYLIDHREI-UHFFFAOYSA-M
XLogP0.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hexyl-(hydroxymethyl)-methyl-pentylazanium 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

methyl-tri(nonyl)azanium iodide
CID 88652767
trihexyl(methyl)azanium iodide
CID 87252050
3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
dibutyl-(hydroxymethyl)-methylazanium bromide
CID 139956542
decyl-heptyl-hexyl-methylazanium
CID 87904248
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311

Frequently Asked Questions

What is the IUPAC name of hexyl-(hydroxymethyl)-methyl-pentylazanium iodide?
The IUPAC name of hexyl-(hydroxymethyl)-methyl-pentylazanium iodide (CID 139955759) is hexyl-(hydroxymethyl)-methyl-pentylazanium iodide.
What is the SMILES notation for hexyl-(hydroxymethyl)-methyl-pentylazanium iodide?
The canonical SMILES for hexyl-(hydroxymethyl)-methyl-pentylazanium iodide is CCCCCC[N+](C)(CO)CCCCC.[I-].
What is the InChIKey of hexyl-(hydroxymethyl)-methyl-pentylazanium iodide?
The InChIKey is FJFBXRYLIDHREI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30NO.HI/c1-4-6-8-10-12-14(3,13-15)11-9-7-5-2;/h15H,4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of hexyl-(hydroxymethyl)-methyl-pentylazanium iodide?
hexyl-(hydroxymethyl)-methyl-pentylazanium iodide has a molecular weight of 343.29 g/mol, XLogP of 0.16, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-(hydroxymethyl)-methyl-pentylazanium iodide is sourced from PubChem (CID 139955759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).