2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium

C16H28NO2+ — CID 2249854

IUPAC2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium
SMILESCc1cc(C)c(OCCCCC[NH2+]CCO)c(C)c1
InChIInChI=1S/C16H27NO2/c1-13-11-14(2)16(15(3)12-13)19-10-6-4-5-7-17-8-9-18/h11-12,17-18H,4-10H2,1-3H3/p+1
InChIKeySEJLAPHMCNYZHT-UHFFFAOYSA-O
MW266.40 g/mol
LogP1.72
Rot. Bonds9

About 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium

2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium (PubChem CID 2249854) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium
PubChem CID2249854
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium
SMILESCc1cc(C)c(OCCCCC[NH2+]CCO)c(C)c1
InChIInChI=1S/C16H27NO2/c1-13-11-14(2)16(15(3)12-13)19-10-6-4-5-7-17-8-9-18/h11-12,17-18H,4-10H2,1-3H3/p+1
InChIKeySEJLAPHMCNYZHT-UHFFFAOYSA-O
XLogP1.72
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4,6-trimethylphenoxy)pentan-1-ol
CID 62228821
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
ethane;3-(4-methoxy-2,6-dimethylphenoxy)propan-1-ol
CID 91115975
5-(2,4,6-trimethylphenoxy)pentanethioamide
CID 54966598
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
6-(2,4-dichlorophenoxy)hexyl-(2-hydroxyethyl)azanium
CID 2247482
2-(2,5-dimethylphenoxy)ethyl-(2-hydroxyethyl)azanium
CID 2262147
(4-heptoxy-3,5-dimethylphenyl)methanol
CID 43129630
5-(2-tert-butylphenoxy)pentyl-(2-hydroxyethyl)azanium
CID 2251057
2-methyl-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 79360580
4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium
CID 2250535

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium?
The IUPAC name of 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium (CID 2249854) is 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium is Cc1cc(C)c(OCCCCC[NH2+]CCO)c(C)c1.
What is the InChIKey of 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium?
The InChIKey is SEJLAPHMCNYZHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27NO2/c1-13-11-14(2)16(15(3)12-13)19-10-6-4-5-7-17-8-9-18/h11-12,17-18H,4-10H2,1-3H3/p+1.
What are the key properties of 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium?
2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium has a molecular weight of 266.40 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[5-(2,4,6-trimethylphenoxy)pentyl]azanium is sourced from PubChem (CID 2249854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).