2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium

C23H50NO3+ — CID 70387033

IUPAC2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCCCC1(O)CCCCCCCCCCCO1.C[N+](C)(C)CCO
InChIInChI=1S/C18H36O2.C5H14NO/c1-2-3-4-12-15-18(19)16-13-10-8-6-5-7-9-11-14-17-20-18;1-6(2,3)4-5-7/h19H,2-17H2,1H3;7H,4-5H2,1-3H3/q;+1
InChIKeyJAQDSBMDLRLKFK-UHFFFAOYSA-N
MW388.66 g/mol
LogP5.26
Rot. Bonds7

About 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium

2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium (PubChem CID 70387033) has the molecular formula C23H50NO3+ and a molecular weight of 388.66 g/mol. Its IUPAC name is 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium
PubChem CID70387033
Molecular FormulaC23H50NO3+
Molecular Weight388.66 g/mol
Exact Mass388.38
IUPAC Name2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCCCC1(O)CCCCCCCCCCCO1.C[N+](C)(C)CCO
InChIInChI=1S/C18H36O2.C5H14NO/c1-2-3-4-12-15-18(19)16-13-10-8-6-5-7-9-11-14-17-20-18;1-6(2,3)4-5-7/h19H,2-17H2,1H3;7H,4-5H2,1-3H3/q;+1
InChIKeyJAQDSBMDLRLKFK-UHFFFAOYSA-N
XLogP5.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentyloxan-2-ol
CID 10035063
hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
CID 173222030
2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
CID 175430190
3-undecyldioxolan-3-ol
CID 88690671
2-hexyl-2-methyloxane
CID 67835603
(2-hexyloxan-2-yl)silane
CID 123313847
2-heptyl-2-(2-heptyloxan-2-yl)oxyoxane
CID 141006538
1-octadecylcyclohexan-1-ol
CID 67204292
1-heptylcycloheptan-1-ol
CID 57057960
2-hydroxyethyl(trimethyl)azanium;N-methylhexadecan-1-amine
CID 146290768
dimethyl-(2-nonadecyloxan-2-yl)silane
CID 123381565
methyl-(2-octyloxan-2-yl)silane
CID 123518274

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium (CID 70387033) is 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium is CCCCCCC1(O)CCCCCCCCCCCO1.C[N+](C)(C)CCO.
What is the InChIKey of 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is JAQDSBMDLRLKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H14NO/c1-2-3-4-12-15-18(19)16-13-10-8-6-5-7-9-11-14-17-20-18;1-6(2,3)4-5-7/h19H,2-17H2,1H3;7H,4-5H2,1-3H3/q;+1.
What are the key properties of 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium?
2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 388.66 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-oxacyclotridecan-2-ol;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 70387033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).