hexyl-(2-hydroxyethyl)-dipentylazanium iodide

C18H40INO — CID 139955217

IUPAChexyl-(2-hydroxyethyl)-dipentylazanium iodide
SMILESCCCCCC[N+](CCO)(CCCCC)CCCCC.[I-]
InChIInChI=1S/C18H40NO.HI/c1-4-7-10-13-16-19(17-18-20,14-11-8-5-2)15-12-9-6-3;/h20H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyCTFDPRUQNDYBAC-UHFFFAOYSA-M
MW413.43 g/mol
LogP1.76
Rot. Bonds15

About hexyl-(2-hydroxyethyl)-dipentylazanium iodide

hexyl-(2-hydroxyethyl)-dipentylazanium iodide (PubChem CID 139955217) has the molecular formula C18H40INO and a molecular weight of 413.43 g/mol. Its IUPAC name is hexyl-(2-hydroxyethyl)-dipentylazanium iodide.

Molecular Properties

Compound Namehexyl-(2-hydroxyethyl)-dipentylazanium iodide
PubChem CID139955217
Molecular FormulaC18H40INO
Molecular Weight413.43 g/mol
Exact Mass413.22
IUPAC Namehexyl-(2-hydroxyethyl)-dipentylazanium iodide
SMILESCCCCCC[N+](CCO)(CCCCC)CCCCC.[I-]
InChIInChI=1S/C18H40NO.HI/c1-4-7-10-13-16-19(17-18-20,14-11-8-5-2)15-12-9-6-3;/h20H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyCTFDPRUQNDYBAC-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

trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
didecyl-bis(2-hydroxyethyl)azanium hydroxide
CID 118483057
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
diethyl-hexyl-(2-hydroxyethyl)azanium
CID 21128768
trihexyl(4-hydroxybutyl)azanium iodide
CID 139954035

Frequently Asked Questions

What is the IUPAC name of hexyl-(2-hydroxyethyl)-dipentylazanium iodide?
The IUPAC name of hexyl-(2-hydroxyethyl)-dipentylazanium iodide (CID 139955217) is hexyl-(2-hydroxyethyl)-dipentylazanium iodide.
What is the SMILES notation for hexyl-(2-hydroxyethyl)-dipentylazanium iodide?
The canonical SMILES for hexyl-(2-hydroxyethyl)-dipentylazanium iodide is CCCCCC[N+](CCO)(CCCCC)CCCCC.[I-].
What is the InChIKey of hexyl-(2-hydroxyethyl)-dipentylazanium iodide?
The InChIKey is CTFDPRUQNDYBAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40NO.HI/c1-4-7-10-13-16-19(17-18-20,14-11-8-5-2)15-12-9-6-3;/h20H,4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of hexyl-(2-hydroxyethyl)-dipentylazanium iodide?
hexyl-(2-hydroxyethyl)-dipentylazanium 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 hexyl-(2-hydroxyethyl)-dipentylazanium iodide is sourced from PubChem (CID 139955217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).