(3-hydroxy-1-octadecoxypropyl)-trimethylazanium

C24H52NO2+ — CID 87095169

IUPAC(3-hydroxy-1-octadecoxypropyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC(CCO)[N+](C)(C)C
InChIInChI=1S/C24H52NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24(21-22-26)25(2,3)4/h24,26H,5-23H2,1-4H3/q+1
InChIKeyXKXLPAJQHJZTHO-UHFFFAOYSA-N
MW386.69 g/mol
LogP6.68
Rot. Bonds21

About (3-hydroxy-1-octadecoxypropyl)-trimethylazanium

(3-hydroxy-1-octadecoxypropyl)-trimethylazanium (PubChem CID 87095169) has the molecular formula C24H52NO2+ and a molecular weight of 386.69 g/mol. Its IUPAC name is (3-hydroxy-1-octadecoxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-hydroxy-1-octadecoxypropyl)-trimethylazanium
PubChem CID87095169
Molecular FormulaC24H52NO2+
Molecular Weight386.69 g/mol
Exact Mass386.40
IUPAC Name(3-hydroxy-1-octadecoxypropyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC(CCO)[N+](C)(C)C
InChIInChI=1S/C24H52NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24(21-22-26)25(2,3)4/h24,26H,5-23H2,1-4H3/q+1
InChIKeyXKXLPAJQHJZTHO-UHFFFAOYSA-N
XLogP6.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-hexadecoxybutyl(trimethyl)azanium
CID 175044547
3-nonoxypentan-1-ol
CID 141114457
dimethyl-bis(1-octadecoxypropyl)azanium
CID 146225561
trimethyl(1-tetradecoxyethyl)azanium
CID 19964252
trimethyl(1-tridecoxyethyl)azanium
CID 19964271
1-icosoxybutane-1,4-diol
CID 175387447
4,4,4-trifluoro-3-heptoxybutan-1-ol
CID 19905066
5-docosan-5-yloxypentan-1-ol
CID 139884775
2-hexadecoxypropane-1,3-diol
CID 12924931
2-tetradecoxydecan-1-ol
CID 155667265
2-dodecoxytridecan-1-ol
CID 23171962
icosoxymethanediol
CID 175975847

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-octadecoxypropyl)-trimethylazanium?
The IUPAC name of (3-hydroxy-1-octadecoxypropyl)-trimethylazanium (CID 87095169) is (3-hydroxy-1-octadecoxypropyl)-trimethylazanium.
What is the SMILES notation for (3-hydroxy-1-octadecoxypropyl)-trimethylazanium?
The canonical SMILES for (3-hydroxy-1-octadecoxypropyl)-trimethylazanium is CCCCCCCCCCCCCCCCCCOC(CCO)[N+](C)(C)C.
What is the InChIKey of (3-hydroxy-1-octadecoxypropyl)-trimethylazanium?
The InChIKey is XKXLPAJQHJZTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24(21-22-26)25(2,3)4/h24,26H,5-23H2,1-4H3/q+1.
What are the key properties of (3-hydroxy-1-octadecoxypropyl)-trimethylazanium?
(3-hydroxy-1-octadecoxypropyl)-trimethylazanium has a molecular weight of 386.69 g/mol, XLogP of 6.68, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-octadecoxypropyl)-trimethylazanium is sourced from PubChem (CID 87095169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).