heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide

C18H40INO — CID 139954163

IUPACheptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
SMILESCCCCCCC[N+](C)(CCCCO)CCCCCC.[I-]
InChIInChI=1S/C18H40NO.HI/c1-4-6-8-10-12-16-19(3,17-13-14-18-20)15-11-9-7-5-2;/h20H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyLSNRLMUQNMGCRQ-UHFFFAOYSA-M
MW413.43 g/mol
LogP1.76
Rot. Bonds15

About heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide

heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide (PubChem CID 139954163) has the molecular formula C18H40INO and a molecular weight of 413.43 g/mol. Its IUPAC name is heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide.

Molecular Properties

Compound Nameheptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
PubChem CID139954163
Molecular FormulaC18H40INO
Molecular Weight413.43 g/mol
Exact Mass413.22
IUPAC Nameheptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
SMILESCCCCCCC[N+](C)(CCCCO)CCCCCC.[I-]
InChIInChI=1S/C18H40NO.HI/c1-4-6-8-10-12-16-19(3,17-13-14-18-20)15-11-9-7-5-2;/h20H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyLSNRLMUQNMGCRQ-UHFFFAOYSA-M
XLogP1.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
methyl-tri(nonyl)azanium iodide
CID 88652767
trihexyl(methyl)azanium iodide
CID 87252050
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061

Frequently Asked Questions

What is the IUPAC name of heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide?
The IUPAC name of heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide (CID 139954163) is heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide.
What is the SMILES notation for heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide?
The canonical SMILES for heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide is CCCCCCC[N+](C)(CCCCO)CCCCCC.[I-].
What is the InChIKey of heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide?
The InChIKey is LSNRLMUQNMGCRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40NO.HI/c1-4-6-8-10-12-16-19(3,17-13-14-18-20)15-11-9-7-5-2;/h20H,4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide?
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide has a molecular weight of 413.43 g/mol, XLogP of 1.76, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide is sourced from PubChem (CID 139954163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).