2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride

C13H30ClNO3 — CID 175564628

IUPAC2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
SMILESCCCCCCCC(=O)O.C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C8H16O2.C5H14NO.ClH/c1-2-3-4-5-6-7-8(9)10;1-6(2,3)4-5-7;/h2-7H2,1H3,(H,9,10);7H,4-5H2,1-3H3;1H/q;+1;/p-1
InChIKeyZZQOCNVRSATOPP-UHFFFAOYSA-M
MW283.84 g/mol
LogP-0.88
Rot. Bonds8

About 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride

2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride (PubChem CID 175564628) has the molecular formula C13H30ClNO3 and a molecular weight of 283.84 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
PubChem CID175564628
Molecular FormulaC13H30ClNO3
Molecular Weight283.84 g/mol
Exact Mass283.19
IUPAC Name2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
SMILESCCCCCCCC(=O)O.C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C8H16O2.C5H14NO.ClH/c1-2-3-4-5-6-7-8(9)10;1-6(2,3)4-5-7;/h2-7H2,1H3,(H,9,10);7H,4-5H2,1-3H3;1H/q;+1;/p-1
InChIKeyZZQOCNVRSATOPP-UHFFFAOYSA-M
XLogP-0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride 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

hexanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 163649131
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
hexyl(trimethyl)azanium;pentanoic acid
CID 87857161
methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride
CID 175102426
sodium;ethane-1,2-diol;octadecanoic acid;chloride
CID 158559580
CID 87085873
CID 87085873
CID 131879408
CID 131879408
2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
CID 159467086
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
CID 175430190

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride (CID 175564628) is 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride is CCCCCCCC(=O)O.C[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride?
The InChIKey is ZZQOCNVRSATOPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2.C5H14NO.ClH/c1-2-3-4-5-6-7-8(9)10;1-6(2,3)4-5-7;/h2-7H2,1H3,(H,9,10);7H,4-5H2,1-3H3;1H/q;+1;/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride?
2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride has a molecular weight of 283.84 g/mol, XLogP of -0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride is sourced from PubChem (CID 175564628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).