hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate

C24H58N2O2+2 — CID 173222030

IUPAChexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCO.O
InChIInChI=1S/C19H42N.C5H14NO.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6(2,3)4-5-7;/h5-19H2,1-4H3;7H,4-5H2,1-3H3;1H2/q2*+1;
InChIKeyYZCQDTMNZSJBDB-UHFFFAOYSA-N
MW406.74 g/mol
LogP5.03
Rot. Bonds17

About hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate

hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate (PubChem CID 173222030) has the molecular formula C24H58N2O2+2 and a molecular weight of 406.74 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
PubChem CID173222030
Molecular FormulaC24H58N2O2+2
Molecular Weight406.74 g/mol
Exact Mass406.45
IUPAC Namehexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCO.O
InChIInChI=1S/C19H42N.C5H14NO.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6(2,3)4-5-7;/h5-19H2,1-4H3;7H,4-5H2,1-3H3;1H2/q2*+1;
InChIKeyYZCQDTMNZSJBDB-UHFFFAOYSA-N
XLogP5.03
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
CID 175430190
dodecyl(trimethyl)azanium;ethanol;bromide
CID 161248907
hexadecyl(trimethyl)azanium;chloride;hydrate
CID 87398885
azane;decyl(trimethyl)azanium;hydrate
CID 174762384
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(nonatetracontyl)azanium
CID 118223275
trimethyl(pentatriacontyl)azanium
CID 118223294
hexadecyl(trimethyl)azanium;methanol;bromide
CID 160928079
trimethyl(octyl)azanium chloride
CID 24949
butyl(trimethyl)azanium;trimethyl(octyl)azanium
CID 87103767
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
trimethyl(octyl)azanium;trihydrobromide
CID 173358284

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate?
The IUPAC name of hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate (CID 173222030) is hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate.
What is the SMILES notation for hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate?
The canonical SMILES for hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate is CCCCCCCCCCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCO.O.
What is the InChIKey of hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate?
The InChIKey is YZCQDTMNZSJBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.C5H14NO.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6(2,3)4-5-7;/h5-19H2,1-4H3;7H,4-5H2,1-3H3;1H2/q2*+1;.
What are the key properties of hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate?
hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate has a molecular weight of 406.74 g/mol, XLogP of 5.03, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate is sourced from PubChem (CID 173222030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).